benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate

C22H23N3O3 — CID 97170796

IUPACbenzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC(=O)c1nc2ccccc2n1[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H23N3O3/c1-16(26)21-23-19-11-5-6-12-20(19)25(21)18-10-7-13-24(14-18)22(27)28-15-17-8-3-2-4-9-17/h2-6,8-9,11-12,18H,7,10,13-15H2,1H3/t18-/m0/s1
InChIKeyXJDVKTAOCXKISK-SFHVURJKSA-N
MW377.44 g/mol
LogP4.21
Rot. Bonds4

About benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate

benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 97170796) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate
PubChem CID97170796
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Namebenzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate
SMILESCC(=O)c1nc2ccccc2n1[C@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H23N3O3/c1-16(26)21-23-19-11-5-6-12-20(19)25(21)18-10-7-13-24(14-18)22(27)28-15-17-8-3-2-4-9-17/h2-6,8-9,11-12,18H,7,10,13-15H2,1H3/t18-/m0/s1
InChIKeyXJDVKTAOCXKISK-SFHVURJKSA-N
XLogP4.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3R)-3-(2-acetylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 97170825
benzyl 4-[(2-acetylbenzimidazol-1-yl)methyl]piperidine-1-carboxylate
CID 71628871
benzyl 4-(2-acetylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 71628881
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 71649890
benzyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97169469
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl (3S)-3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 138622025
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate (CID 97170796) is benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate is CC(=O)c1nc2ccccc2n1[C@H]1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate?
The InChIKey is XJDVKTAOCXKISK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-16(26)21-23-19-11-5-6-12-20(19)25(21)18-10-7-13-24(14-18)22(27)28-15-17-8-3-2-4-9-17/h2-6,8-9,11-12,18H,7,10,13-15H2,1H3/t18-/m0/s1.
What are the key properties of benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate?
benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(2-acetylbenzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 97170796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).