(1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H18FNO3 — CID 18558014

IUPAC(1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(F)ccc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C16H18FNO3/c1-8-6-11(17)4-5-12(8)18-15(19)13-9-2-3-10(7-9)14(13)16(20)21/h4-6,9-10,13-14H,2-3,7H2,1H3,(H,18,19)(H,20,21)/t9-,10-,13-,14-/m0/s1
InChIKeyRDUCBNUQXRGHTD-NUZBWSBOSA-N
MW291.32 g/mol
LogP2.82
Rot. Bonds3

About (1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18558014) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18558014
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name(1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(F)ccc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C16H18FNO3/c1-8-6-11(17)4-5-12(8)18-15(19)13-9-2-3-10(7-9)14(13)16(20)21/h4-6,9-10,13-14H,2-3,7H2,1H3,(H,18,19)(H,20,21)/t9-,10-,13-,14-/m0/s1
InChIKeyRDUCBNUQXRGHTD-NUZBWSBOSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6470679
(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581479
(1S,2R,3R,4S)-3-[(4-chloro-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124723119
(1S,2S,3R,4S)-3-[(3-fluoro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557724
(1S,2R,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 50898191
(1S,2S,3R,4R)-3-[(2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51398600
3-[(2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4591687
5-[(4-fluoro-2-methylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102687633
N-(4-fluoro-2-methylphenyl)cyclobutanecarboxamide
CID 17069288
(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210206
(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6593087
N-(4-hydroxy-2-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103820530

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18558014) is (1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(F)ccc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is RDUCBNUQXRGHTD-NUZBWSBOSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-8-6-11(17)4-5-12(8)18-15(19)13-9-2-3-10(7-9)14(13)16(20)21/h4-6,9-10,13-14H,2-3,7H2,1H3,(H,18,19)(H,20,21)/t9-,10-,13-,14-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18558014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).