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

C16H17ClN2O4 — CID 51007728

IUPAC(1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O4/c17-11-5-3-8(4-6-11)14(20)18-19-15(21)12-9-1-2-10(7-9)13(12)16(22)23/h3-6,9-10,12-13H,1-2,7H2,(H,18,20)(H,19,21)(H,22,23)/t9-,10-,12+,13+/m0/s1
InChIKeyZHLDZBFPGAIYNY-YRRQLQLVSA-N
MW336.78 g/mol
LogP1.85
Rot. Bonds3

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

(1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51007728) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51007728
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name(1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O4/c17-11-5-3-8(4-6-11)14(20)18-19-15(21)12-9-1-2-10(7-9)13(12)16(22)23/h3-6,9-10,12-13H,1-2,7H2,(H,18,20)(H,19,21)(H,22,23)/t9-,10-,12+,13+/m0/s1
InChIKeyZHLDZBFPGAIYNY-YRRQLQLVSA-N
XLogP1.85
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3R,4R)-3-[[(3-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11895856
(1R,2R,3S,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126387871
(1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124552257
4-chloro-N'-(cyclobutanecarbonyl)benzohydrazide
CID 2666799
(1S,2R,3S,4S)-3-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51017946
(1S,2S,3R,4S)-3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98290446
3-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4245901
3-[[(5-methylthiophene-3-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4205647
(1S,2R,3R,4S)-3-[(4-chloro-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124723119
(1S,2S,3R,4R)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11895842
(1S,2S,3R,4S)-3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289479
3-[(4-carboxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883101

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 51007728) is (1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(NNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZHLDZBFPGAIYNY-YRRQLQLVSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c17-11-5-3-8(4-6-11)14(20)18-19-15(21)12-9-1-2-10(7-9)13(12)16(22)23/h3-6,9-10,12-13H,1-2,7H2,(H,18,20)(H,19,21)(H,22,23)/t9-,10-,12+,13+/m0/s1.
What are the key properties of (1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 336.78 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51007728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).