methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C31H46BN3O5 — CID 90887665

IUPACmethyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)=N/C1=C1/CC(C)CN1C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C31H46BN3O5/c1-10-21-13-16-24(22-11-14-23(15-12-22)32-39-30(5,6)31(7,8)40-32)33-27(21)25-17-20(4)18-35(25)28(36)26(19(2)3)34-29(37)38-9/h11-12,14-15,19-21,26H,10,13,16-18H2,1-9H3,(H,34,37)/b27-25-
InChIKeyBIMKIRVWMCWBCP-RFBIWTDZSA-N
MW551.54 g/mol
LogP5.06
Rot. Bonds6

About methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90887665) has the molecular formula C31H46BN3O5 and a molecular weight of 551.54 g/mol. Its IUPAC name is methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID90887665
Molecular FormulaC31H46BN3O5
Molecular Weight551.54 g/mol
Exact Mass551.35
IUPAC Namemethyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCC1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)=N/C1=C1/CC(C)CN1C(=O)C(NC(=O)OC)C(C)C
InChIInChI=1S/C31H46BN3O5/c1-10-21-13-16-24(22-11-14-23(15-12-22)32-39-30(5,6)31(7,8)40-32)33-27(21)25-17-20(4)18-35(25)28(36)26(19(2)3)34-29(37)38-9/h11-12,14-15,19-21,26H,10,13,16-18H2,1-9H3,(H,34,37)/b27-25-
InChIKeyBIMKIRVWMCWBCP-RFBIWTDZSA-N
XLogP5.06
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.54
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

Tert-butyl{(1s,2s)-1-{[(3s)-3-fluoropyrrolidin-1-yl]carbonyl}-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl}carbamate
CID 69371253
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58310338
methyl N-[1-[(2S,4E)-2-[4-[4-[4-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-ethylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58432471
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58432506
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-ethyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58432508
methyl N-[1-[(2S)-2-[4-[4-[4-[2-[(2S,4E)-4-ethylidene-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58432516
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58475073
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58545528
tert-butyl N-[(2R)-1-oxo-1-pyrrolidin-1-yl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 58648605
methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 59611388
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 86670852
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 89728301

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90887665) is methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)=N/C1=C1/CC(C)CN1C(=O)C(NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BIMKIRVWMCWBCP-RFBIWTDZSA-N. The full InChI is InChI=1S/C31H46BN3O5/c1-10-21-13-16-24(22-11-14-23(15-12-22)32-39-30(5,6)31(7,8)40-32)33-27(21)25-17-20(4)18-35(25)28(36)26(19(2)3)34-29(37)38-9/h11-12,14-15,19-21,26H,10,13,16-18H2,1-9H3,(H,34,37)/b27-25-.
What are the key properties of methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 551.54 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(2Z)-2-[3-ethyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-3H-pyridin-2-ylidene]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90887665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).