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

C12H17NO3 — CID 11919471

IUPAC(1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NC1CC1
InChIInChI=1S/C12H17NO3/c14-11(13-8-3-4-8)9-6-1-2-7(5-6)10(9)12(15)16/h6-10H,1-5H2,(H,13,14)(H,15,16)/t6-,7+,9+,10+/m1/s1
InChIKeyPERJKJHKEBXEKD-KKHAAJSZSA-N
MW223.27 g/mol
LogP1.01
Rot. Bonds3

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

(1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 11919471) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID11919471
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NC1CC1
InChIInChI=1S/C12H17NO3/c14-11(13-8-3-4-8)9-6-1-2-7(5-6)10(9)12(15)16/h6-10H,1-5H2,(H,13,14)(H,15,16)/t6-,7+,9+,10+/m1/s1
InChIKeyPERJKJHKEBXEKD-KKHAAJSZSA-N
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
3-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 6466914
N-cyclopentyltricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103759905
(1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27449785
3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379037
3-amino-N-cyclobutylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119726919
(1R,2S,3R,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 162394068
(1R,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 10910202
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
3-[(4-carboxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883101
(2R,3S)-3-[[(1R,5S)-8-hydroxy-3-bicyclo[3.2.1]octanyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 154871667
3-(cyclopropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103549764

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 11919471) is (1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)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)NC1CC1.
What is the InChIKey of (1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PERJKJHKEBXEKD-KKHAAJSZSA-N. The full InChI is InChI=1S/C12H17NO3/c14-11(13-8-3-4-8)9-6-1-2-7(5-6)10(9)12(15)16/h6-10H,1-5H2,(H,13,14)(H,15,16)/t6-,7+,9+,10+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 11919471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).