methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate

C23H28N2O3 — CID 25486979

IUPACmethyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N[C@H]2CCCN(CCCc3ccccc3)C2)c1
InChIInChI=1S/C23H28N2O3/c1-28-23(27)20-12-5-11-19(16-20)22(26)24-21-13-7-15-25(17-21)14-6-10-18-8-3-2-4-9-18/h2-5,8-9,11-12,16,21H,6-7,10,13-15,17H2,1H3,(H,24,26)/t21-/m0/s1
InChIKeyYBGRPHQBLXLHDN-NRFANRHFSA-N
MW380.49 g/mol
LogP3.30
Rot. Bonds7

About methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate

methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate (PubChem CID 25486979) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate
PubChem CID25486979
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Namemethyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N[C@H]2CCCN(CCCc3ccccc3)C2)c1
InChIInChI=1S/C23H28N2O3/c1-28-23(27)20-12-5-11-19(16-20)22(26)24-21-13-7-15-25(17-21)14-6-10-18-8-3-2-4-9-18/h2-5,8-9,11-12,16,21H,6-7,10,13-15,17H2,1H3,(H,24,26)/t21-/m0/s1
InChIKeyYBGRPHQBLXLHDN-NRFANRHFSA-N
XLogP3.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[methyl-[(3R)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate
CID 42245037
N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 171328429
3,4,5-trimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
CID 45205527
4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]benzamide
CID 56722277
4-oxo-4-phenyl-N-[1-(3-phenylpropyl)piperidin-3-yl]butanamide
CID 56702621
N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyridine-4-carboxamide
CID 25460236
ethyl 3,5-dimethyl-4-[[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 45210431
[(3R)-1-(3-phenylpropyl)pyrrolidin-3-yl]carbamic acid
CID 154457780
2-(4-hydroxypiperidin-1-yl)-N-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]acetamide
CID 42191572
2,4-dioxo-N-[(3S)-1-(3-phenylpropyl)piperidin-3-yl]-1H-pyrimidine-5-carboxamide
CID 95722570
methyl 3-(3-piperidin-1-ylpropylcarbamoyl)benzoate
CID 11702224
methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
CID 170862443

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate (CID 25486979) is methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)N[C@H]2CCCN(CCCc3ccccc3)C2)c1.
What is the InChIKey of methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate?
The InChIKey is YBGRPHQBLXLHDN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-28-23(27)20-12-5-11-19(16-20)22(26)24-21-13-7-15-25(17-21)14-6-10-18-8-3-2-4-9-18/h2-5,8-9,11-12,16,21H,6-7,10,13-15,17H2,1H3,(H,24,26)/t21-/m0/s1.
What are the key properties of methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate?
methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate has a molecular weight of 380.49 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S)-1-(3-phenylpropyl)piperidin-3-yl]carbamoyl]benzoate is sourced from PubChem (CID 25486979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).