(1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C21H26N2O4 — CID 18558016

IUPAC(1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C21H26N2O4/c24-19(17-14-4-5-15(12-14)18(17)21(26)27)22-16-8-6-13(7-9-16)20(25)23-10-2-1-3-11-23/h6-9,14-15,17-18H,1-5,10-12H2,(H,22,24)(H,26,27)/t14-,15-,17+,18-/m0/s1
InChIKeyWJXCEOWPDQWNCA-ONIAQPFYSA-N
MW370.45 g/mol
LogP3.00
Rot. Bonds4

About (1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18558016) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18558016
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C21H26N2O4/c24-19(17-14-4-5-15(12-14)18(17)21(26)27)22-16-8-6-13(7-9-16)20(25)23-10-2-1-3-11-23/h6-9,14-15,17-18H,1-5,10-12H2,(H,22,24)(H,26,27)/t14-,15-,17+,18-/m0/s1
InChIKeyWJXCEOWPDQWNCA-ONIAQPFYSA-N
XLogP3.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27520191
3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 17374583
3-[(4-carboxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883101
(1R,2S,3S,4S)-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40636044
(1S,2S,3S,4R)-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98271082
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
(1S,2R,3S,4S)-3-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012369
(1S,6S)-6-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1080158
(1S,2R,3R,4R)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 50936463
1-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(3-tricyclo[3.2.1.02,4]octanyl)urea
CID 136515061
4-[(1-benzoylpiperidine-4-carbonyl)amino]benzoic acid
CID 119177742
3-amino-N-[4-(pyrrolidine-1-carbonyl)phenyl]cyclohexane-1-carboxamide
CID 119702395

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18558016) is (1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WJXCEOWPDQWNCA-ONIAQPFYSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-19(17-14-4-5-15(12-14)18(17)21(26)27)22-16-8-6-13(7-9-16)20(25)23-10-2-1-3-11-23/h6-9,14-15,17-18H,1-5,10-12H2,(H,22,24)(H,26,27)/t14-,15-,17+,18-/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18558016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).