methyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate

C23H31N3O5 — CID 95860362

IUPACmethyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)[C@H]2CCCN(C(=O)CNC(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C23H31N3O5/c1-31-21(28)14-17-9-12-25(13-10-17)23(30)19-8-5-11-26(16-19)20(27)15-24-22(29)18-6-3-2-4-7-18/h2-4,6-7,17,19H,5,8-16H2,1H3,(H,24,29)/t19-/m0/s1
InChIKeySNTDEPJHKKSFMX-IBGZPJMESA-N
MW429.52 g/mol
LogP1.46
Rot. Bonds6

About methyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate

methyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate (PubChem CID 95860362) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate
PubChem CID95860362
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Namemethyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)[C@H]2CCCN(C(=O)CNC(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C23H31N3O5/c1-31-21(28)14-17-9-12-25(13-10-17)23(30)19-8-5-11-26(16-19)20(27)15-24-22(29)18-6-3-2-4-7-18/h2-4,6-7,17,19H,5,8-16H2,1H3,(H,24,29)/t19-/m0/s1
InChIKeySNTDEPJHKKSFMX-IBGZPJMESA-N
XLogP1.46
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-benzamidoacetyl)pyrrolidine-3-carboxylate
CID 84579845
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N-[2-[(3S)-3-aminopiperidin-1-yl]-2-oxoethyl]benzamide
CID 166176480
methyl 2-[[4-[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetate
CID 55607181
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]benzamide;hydrochloride
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N-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethyl]benzamide;hydrochloride
CID 119465004
N-[2-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 95301942
N-(2-benzamidoethyl)-1-propanoylpiperidine-3-carboxamide
CID 47049072
2-fluoro-N-[2-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 47018605
methyl (3S)-1-[2-(furan-2-carbonylamino)acetyl]piperidine-3-carboxylate
CID 78919778
N-[2-oxo-2-[4-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 110816183
1-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119543096

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate (CID 95860362) is methyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C(=O)[C@H]2CCCN(C(=O)CNC(=O)c3ccccc3)C2)CC1.
What is the InChIKey of methyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate?
The InChIKey is SNTDEPJHKKSFMX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31N3O5/c1-31-21(28)14-17-9-12-25(13-10-17)23(30)19-8-5-11-26(16-19)20(27)15-24-22(29)18-6-3-2-4-7-18/h2-4,6-7,17,19H,5,8-16H2,1H3,(H,24,29)/t19-/m0/s1.
What are the key properties of methyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate?
methyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate has a molecular weight of 429.52 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate is sourced from PubChem (CID 95860362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).