tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate

C16H22N4O2 — CID 71632096

IUPACtert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)17-11-8-9-20(10-11)14-18-12-6-4-5-7-13(12)19-14/h4-7,11H,8-10H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyMELSNYWVNDKOHT-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.67
Rot. Bonds2

About tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate (PubChem CID 71632096) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
PubChem CID71632096
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nametert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)17-11-8-9-20(10-11)14-18-12-6-4-5-7-13(12)19-14/h4-7,11H,8-10H2,1-3H3,(H,17,21)(H,18,19)
InChIKeyMELSNYWVNDKOHT-UHFFFAOYSA-N
XLogP2.67
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632087
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 135630848
tert-butyl N-[4-(1H-benzimidazol-2-ylamino)cyclohexyl]carbamate
CID 133410404
tert-butyl N-[(3R)-1-(3-methoxyquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 71648476
tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
CID 77496249
tert-butyl N-[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]carbamate
CID 118542685
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 120963990
3-[[1-(1H-benzimidazol-2-yl)piperidin-3-yl]amino]-2,2-dimethyl-3-oxopropanoic acid;2,2,2-trifluoroacetic acid
CID 167822464
tert-butyl N-(1-quinoxalin-2-ylpiperidin-4-yl)carbamate
CID 71632141
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate (CID 71632096) is tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is MELSNYWVNDKOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)17-11-8-9-20(10-11)14-18-12-6-4-5-7-13(12)19-14/h4-7,11H,8-10H2,1-3H3,(H,17,21)(H,18,19).
What are the key properties of tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 302.38 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71632096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).