(1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C15H17ClO2 — CID 98208525

IUPAC(1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@]1(Cc2ccc(Cl)cc2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H17ClO2/c16-13-5-2-10(3-6-13)8-15(14(17)18)9-11-1-4-12(15)7-11/h2-3,5-6,11-12H,1,4,7-9H2,(H,17,18)/t11-,12-,15+/m0/s1
InChIKeyYQJWERNTXSCVRQ-SLEUVZQESA-N
MW264.75 g/mol
LogP3.77
Rot. Bonds3

About (1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98208525) has the molecular formula C15H17ClO2 and a molecular weight of 264.75 g/mol. Its IUPAC name is (1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98208525
Molecular FormulaC15H17ClO2
Molecular Weight264.75 g/mol
Exact Mass264.09
IUPAC Name(1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@]1(Cc2ccc(Cl)cc2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C15H17ClO2/c16-13-5-2-10(3-6-13)8-15(14(17)18)9-11-1-4-12(15)7-11/h2-3,5-6,11-12H,1,4,7-9H2,(H,17,18)/t11-,12-,15+/m0/s1
InChIKeyYQJWERNTXSCVRQ-SLEUVZQESA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 98220074
2-[(3-methylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 62738506
N'-[2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carbonyl]-1,1-dioxothiolane-3-carbohydrazide
CID 166209735
2-[[(1S,2R,4S)-2-benzylbicyclo[2.2.1]heptane-2-carbonyl]amino]acetic acid
CID 125134470
(1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide
CID 98773407
2-[(2-fluoro-3-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 104792789
(1S,2S,4S)-2-benzyl-N-[(4-hydroxyoxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129378345
(2-benzyl-2-bicyclo[2.2.1]heptanyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71973265
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-benzyl-2-bicyclo[2.2.1]heptanyl)methanone
CID 120655774
(1S,2S,4S)-2-benzyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98775630
(1S,2R,4S)-2-benzyl-N-[(3R)-2-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129378328
2-(cyclopentylmethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 62739545

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98208525) is (1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@]1(Cc2ccc(Cl)cc2)C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YQJWERNTXSCVRQ-SLEUVZQESA-N. The full InChI is InChI=1S/C15H17ClO2/c16-13-5-2-10(3-6-13)8-15(14(17)18)9-11-1-4-12(15)7-11/h2-3,5-6,11-12H,1,4,7-9H2,(H,17,18)/t11-,12-,15+/m0/s1.
What are the key properties of (1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 264.75 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98208525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).