tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate

C26H38BN3O6 — CID 170983553

IUPACtert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O)C[C@@H]1CCC(=O)N1
InChIInChI=1S/C26H38BN3O6/c1-24(2,3)34-23(33)30(16-19-9-11-21(31)28-19)13-12-29-15-17-14-18(8-10-20(17)22(29)32)27-35-25(4,5)26(6,7)36-27/h8,10,14,19H,9,11-13,15-16H2,1-7H3,(H,28,31)/t19-/m0/s1
InChIKeyOJGOPTYMBBQRRZ-IBGZPJMESA-N
MW499.42 g/mol
LogP2.46
Rot. Bonds6

About tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate

tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate (PubChem CID 170983553) has the molecular formula C26H38BN3O6 and a molecular weight of 499.42 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate
PubChem CID170983553
Molecular FormulaC26H38BN3O6
Molecular Weight499.42 g/mol
Exact Mass499.29
IUPAC Nametert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCN1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O)C[C@@H]1CCC(=O)N1
InChIInChI=1S/C26H38BN3O6/c1-24(2,3)34-23(33)30(16-19-9-11-21(31)28-19)13-12-29-15-17-14-18(8-10-20(17)22(29)32)27-35-25(4,5)26(6,7)36-27/h8,10,14,19H,9,11-13,15-16H2,1-7H3,(H,28,31)/t19-/m0/s1
InChIKeyOJGOPTYMBBQRRZ-IBGZPJMESA-N
XLogP2.46
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 171815853
tert-butyl N-[[2-methoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170983542
tert-butyl (2R,4R)-5-amino-2-tert-butyl-5-oxo-4-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]pentanoate
CID 177241593
2-(6-chloro-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)ethyl-[(5-oxopyrrolidin-2-yl)methyl]carbamic acid
CID 166693093
tert-butyl N-[2-[6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-oxopyrrolidin-1-yl]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]ethyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 170983479
tert-butyl N-[[8-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
CID 166515493
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
tert-butyl N-(cyclopropylmethyl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 162623449
tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985577
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
CID 90711851
2-[2-(2-phenylpropan-2-yloxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one
CID 140960804
tert-butyl N-cyclopropyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate (CID 170983553) is tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCN1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1=O)C[C@@H]1CCC(=O)N1.
What is the InChIKey of tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate?
The InChIKey is OJGOPTYMBBQRRZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H38BN3O6/c1-24(2,3)34-23(33)30(16-19-9-11-21(31)28-19)13-12-29-15-17-14-18(8-10-20(17)22(29)32)27-35-25(4,5)26(6,7)36-27/h8,10,14,19H,9,11-13,15-16H2,1-7H3,(H,28,31)/t19-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate?
tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate has a molecular weight of 499.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-[2-[3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-2-yl]ethyl]carbamate is sourced from PubChem (CID 170983553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).