3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid

C16H21NO4 — CID 122028809

IUPAC3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
SMILESCCOC(=O)[C@H]1CCCN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H21NO4/c1-2-21-16(20)14-7-4-8-17(11-14)10-12-5-3-6-13(9-12)15(18)19/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyXTHJVHNAQUJKQQ-AWEZNQCLSA-N
MW291.35 g/mol
LogP2.16
Rot. Bonds5

About 3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid

3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid (PubChem CID 122028809) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
PubChem CID122028809
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
SMILESCCOC(=O)[C@H]1CCCN(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C16H21NO4/c1-2-21-16(20)14-7-4-8-17(11-14)10-12-5-3-6-13(9-12)15(18)19/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyXTHJVHNAQUJKQQ-AWEZNQCLSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376817
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate
CID 2846092
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
ethyl 1-[[2-(methylamino)-4-pyridinyl]methyl]piperidine-3-carboxylate
CID 62470917
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid (CID 122028809) is 3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid is CCOC(=O)[C@H]1CCCN(Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid?
The InChIKey is XTHJVHNAQUJKQQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-21-16(20)14-7-4-8-17(11-14)10-12-5-3-6-13(9-12)15(18)19/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of 3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid?
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).