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

C15H23NO3 — CID 98140427

IUPAC(1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)N1CCCCCC1
InChIInChI=1S/C15H23NO3/c17-14(16-7-3-1-2-4-8-16)12-10-5-6-11(9-10)13(12)15(18)19/h10-13H,1-9H2,(H,18,19)/t10-,11-,12+,13-/m0/s1
InChIKeyBDXZQZCHVGCKDL-RVMXOQNASA-N
MW265.35 g/mol
LogP2.14
Rot. Bonds2

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

(1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98140427) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98140427
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)N1CCCCCC1
InChIInChI=1S/C15H23NO3/c17-14(16-7-3-1-2-4-8-16)12-10-5-6-11(9-10)13(12)15(18)19/h10-13H,1-9H2,(H,18,19)/t10-,11-,12+,13-/m0/s1
InChIKeyBDXZQZCHVGCKDL-RVMXOQNASA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-cyclohexylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6465662
(1S,2S,3R,4R)-3-(4-carbamoylpiperidine-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 92698847
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
(1S,2S,3S,4S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100741999
(1R,2S,3S,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557508
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 129375300
(1S,2S,3S,4R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51398785
(1S,2R,3S,4R)-3-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 95567551
(1S,2R,3R,4S)-3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51008772
(1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18558016
(1S,2R,3S,4S)-3-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012756
azepan-1-yl(6-bicyclo[3.1.0]hexanyl)methanone
CID 79600645

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98140427) is (1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)N1CCCCCC1.
What is the InChIKey of (1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BDXZQZCHVGCKDL-RVMXOQNASA-N. The full InChI is InChI=1S/C15H23NO3/c17-14(16-7-3-1-2-4-8-16)12-10-5-6-11(9-10)13(12)15(18)19/h10-13H,1-9H2,(H,18,19)/t10-,11-,12+,13-/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 265.35 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-(azepane-1-carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98140427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).