methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate

C16H20N4O3 — CID 94179831

IUPACmethyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H20N4O3/c1-23-16(22)17-9-14(21)20-8-4-5-11(10-20)15-18-12-6-2-3-7-13(12)19-15/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,22)(H,18,19)/t11-/m0/s1
InChIKeyTURIGSMWATUVFG-NSHDSACASA-N
MW316.36 g/mol
LogP1.62
Rot. Bonds3

About methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 94179831) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID94179831
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Namemethyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H20N4O3/c1-23-16(22)17-9-14(21)20-8-4-5-11(10-20)15-18-12-6-2-3-7-13(12)19-15/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,22)(H,18,19)/t11-/m0/s1
InChIKeyTURIGSMWATUVFG-NSHDSACASA-N
XLogP1.62
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
N-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 51317520
1-[2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione
CID 55824573
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
3-(1H-benzimidazol-2-yl)-N-benzylpiperidine-1-carboxamide
CID 42934572
N-[4-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide
CID 51728801
N-[4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutyl]-2,2-dimethylpropanamide
CID 51728802
(2S)-2-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 66785121
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 95896011
(3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 66791506

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate (CID 94179831) is methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1.
What is the InChIKey of methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is TURIGSMWATUVFG-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N4O3/c1-23-16(22)17-9-14(21)20-8-4-5-11(10-20)15-18-12-6-2-3-7-13(12)19-15/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,22)(H,18,19)/t11-/m0/s1.
What are the key properties of methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 316.36 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 94179831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).