tert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate

C24H28N4O3 — CID 51559795

IUPACtert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H28N4O3/c1-24(2,3)31-23(30)25-15-16-10-12-17(13-11-16)22(29)28-14-6-9-20(28)21-26-18-7-4-5-8-19(18)27-21/h4-5,7-8,10-13,20H,6,9,14-15H2,1-3H3,(H,25,30)(H,26,27)/t20-/m0/s1
InChIKeyVPHCLSRMRHGPKU-FQEVSTJZSA-N
MW420.51 g/mol
LogP4.56
Rot. Bonds4

About tert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate (PubChem CID 51559795) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate
PubChem CID51559795
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nametert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H28N4O3/c1-24(2,3)31-23(30)25-15-16-10-12-17(13-11-16)22(29)28-14-6-9-20(28)21-26-18-7-4-5-8-19(18)27-21/h4-5,7-8,10-13,20H,6,9,14-15H2,1-3H3,(H,25,30)(H,26,27)/t20-/m0/s1
InChIKeyVPHCLSRMRHGPKU-FQEVSTJZSA-N
XLogP4.56
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
CID 25388696
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
tert-butyl N-[[4-(2-methylpiperidine-1-carbonyl)phenyl]methyl]carbamate
CID 24537576
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51331975
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
(2R)-2-(1H-benzimidazol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxamide
CID 129366444
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-pyridinyl]methanone
CID 97220495
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 55453365
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25388924
[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 55453578
N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 51269960
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 51269941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate (CID 51559795) is tert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of tert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate?
The InChIKey is VPHCLSRMRHGPKU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-24(2,3)31-23(30)25-15-16-10-12-17(13-11-16)22(29)28-14-6-9-20(28)21-26-18-7-4-5-8-19(18)27-21/h4-5,7-8,10-13,20H,6,9,14-15H2,1-3H3,(H,25,30)(H,26,27)/t20-/m0/s1.
What are the key properties of tert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate has a molecular weight of 420.51 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate is sourced from PubChem (CID 51559795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).