tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate

C23H27ClN4O2 — CID 97174156

IUPACtert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nc3ccccc3n2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H27ClN4O2/c1-23(2,3)30-22(29)25-18-12-13-27(15-18)21-26-19-6-4-5-7-20(19)28(21)14-16-8-10-17(24)11-9-16/h4-11,18H,12-15H2,1-3H3,(H,25,29)/t18-/m0/s1
InChIKeyAWEVPOGVCFGJIV-SFHVURJKSA-N
MW426.95 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 97174156) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID97174156
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Nametert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nc3ccccc3n2Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H27ClN4O2/c1-23(2,3)30-22(29)25-18-12-13-27(15-18)21-26-19-6-4-5-7-20(19)28(21)14-16-8-10-17(24)11-9-16/h4-11,18H,12-15H2,1-3H3,(H,25,29)/t18-/m0/s1
InChIKeyAWEVPOGVCFGJIV-SFHVURJKSA-N
XLogP4.84
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate (CID 97174156) is tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2nc3ccccc3n2Cc2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is AWEVPOGVCFGJIV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-23(2,3)30-22(29)25-18-12-13-27(15-18)21-26-19-6-4-5-7-20(19)28(21)14-16-8-10-17(24)11-9-16/h4-11,18H,12-15H2,1-3H3,(H,25,29)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 426.95 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 97174156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).