tert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate

C24H35BN2O4 — CID 147361269

IUPACtert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate
SMILESC[C@@H](C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35BN2O4/c1-16(27(9)21(28)29-22(2,3)4)20-14-18(15-26-20)17-10-12-19(13-11-17)25-30-23(5,6)24(7,8)31-25/h10-13,15-16H,14H2,1-9H3/t16-/m0/s1
InChIKeyDHHXILYIWPLAQQ-INIZCTEOSA-N
MW426.37 g/mol
LogP4.43
Rot. Bonds4

About tert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate

tert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate (PubChem CID 147361269) has the molecular formula C24H35BN2O4 and a molecular weight of 426.37 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate
PubChem CID147361269
Molecular FormulaC24H35BN2O4
Molecular Weight426.37 g/mol
Exact Mass426.27
IUPAC Nametert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate
SMILESC[C@@H](C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35BN2O4/c1-16(27(9)21(28)29-22(2,3)4)20-14-18(15-26-20)17-10-12-19(13-11-17)25-30-23(5,6)24(7,8)31-25/h10-13,15-16H,14H2,1-9H3/t16-/m0/s1
InChIKeyDHHXILYIWPLAQQ-INIZCTEOSA-N
XLogP4.43
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate
CID 155978461
[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]boronic acid
CID 58490430
tert-butyl (2S)-4,4-difluoro-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490627
methyl (3R,4R)-4-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 132575396
Tert-butyl 3-(2-phenylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)azetidine-1-carboxylate
CID 138963792
tert-butyl (S)-3-(5-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl)azetidine-1-carboxylate
CID 154585587
tert-butyl N-methyl-N-[(2S)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate
CID 154708854
tert-butyl (3R,4R)-3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate
CID 154708980
tert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate
CID 166438876
tert-butyl 2-(5-benzyl-3H-azepin-2-yl)pyrrolidine-1-carboxylate
CID 172418744
tert-butyl N-methyl-N-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate
CID 177850404
tert-butyl N-[3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-N-prop-2-enylcarbamate
CID 177850406

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate (CID 147361269) is tert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate is C[C@@H](C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate?
The InChIKey is DHHXILYIWPLAQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H35BN2O4/c1-16(27(9)21(28)29-22(2,3)4)20-14-18(15-26-20)17-10-12-19(13-11-17)25-30-23(5,6)24(7,8)31-25/h10-13,15-16H,14H2,1-9H3/t16-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate?
tert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate has a molecular weight of 426.37 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(1S)-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]ethyl]carbamate is sourced from PubChem (CID 147361269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).