(1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

C17H18NO4- — CID 23308528

IUPAC(1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C17H19NO4/c1-9(19)10-4-6-13(7-5-10)18-16(20)14-11-2-3-12(8-11)15(14)17(21)22/h4-7,11-12,14-15H,2-3,8H2,1H3,(H,18,20)(H,21,22)/p-1/t11-,12-,14+,15-/m0/s1
InChIKeyPMNXEXMMLCDUGS-VIRABCJISA-M
MW300.33 g/mol
LogP1.24
Rot. Bonds4

About (1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

(1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 23308528) has the molecular formula C17H18NO4- and a molecular weight of 300.33 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID23308528
Molecular FormulaC17H18NO4-
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Name(1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C17H19NO4/c1-9(19)10-4-6-13(7-5-10)18-16(20)14-11-2-3-12(8-11)15(14)17(21)22/h4-7,11-12,14-15H,2-3,8H2,1H3,(H,18,20)(H,21,22)/p-1/t11-,12-,14+,15-/m0/s1
InChIKeyPMNXEXMMLCDUGS-VIRABCJISA-M
XLogP1.24
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

3-[(4-carboxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883101
(1S,2S,3R,4R)-3-(1,3-benzodioxol-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 11881003
(1R,4Z,8R)-N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5392551
(1R,4Z,8S)-N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5392550
N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 556295
(1S,2R,3S,4S)-3-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012369
4-N-(4-acetylphenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150327
1-N-(4-acetamidophenyl)-2-N-(4-acetylphenyl)cyclopropane-1,2-dicarboxamide
CID 109143793
N-(4-acetylphenyl)cyclobutanecarboxamide
CID 877885
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
(1R,2S,4R,5R)-N-(4-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98126766
1-N-(4-acetylphenyl)-2-N-cyclopropylcyclopropane-1,2-dicarboxamide
CID 109130958

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 23308528) is (1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is CC(=O)c1ccc(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])cc1.
What is the InChIKey of (1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PMNXEXMMLCDUGS-VIRABCJISA-M. The full InChI is InChI=1S/C17H19NO4/c1-9(19)10-4-6-13(7-5-10)18-16(20)14-11-2-3-12(8-11)15(14)17(21)22/h4-7,11-12,14-15H,2-3,8H2,1H3,(H,18,20)(H,21,22)/p-1/t11-,12-,14+,15-/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 300.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 23308528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).