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

C17H19NO5 — CID 124581474

IUPAC(1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1ccccc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C17H19NO5/c1-23-17(22)11-4-2-3-5-12(11)18-15(19)13-9-6-7-10(8-9)14(13)16(20)21/h2-5,9-10,13-14H,6-8H2,1H3,(H,18,19)(H,20,21)/t9-,10-,13-,14+/m0/s1
InChIKeyCWIUAGSIBAHCFX-TXFQPVFDSA-N
MW317.34 g/mol
LogP2.16
Rot. Bonds4

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

(1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124581474) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124581474
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1ccccc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C17H19NO5/c1-23-17(22)11-4-2-3-5-12(11)18-15(19)13-9-6-7-10(8-9)14(13)16(20)21/h2-5,9-10,13-14H,6-8H2,1H3,(H,18,19)(H,20,21)/t9-,10-,13-,14+/m0/s1
InChIKeyCWIUAGSIBAHCFX-TXFQPVFDSA-N
XLogP2.16
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40636116
(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581479
(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
(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210206
3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379076
(1S,2R,3S,4S)-3-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012369
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98296713
(1S,2S,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98297529
(1S,2R,3S,4S)-3-[(2-phenylsulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100732356
(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6593087

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124581474) is (1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)c1ccccc1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O.
What is the InChIKey of (1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CWIUAGSIBAHCFX-TXFQPVFDSA-N. The full InChI is InChI=1S/C17H19NO5/c1-23-17(22)11-4-2-3-5-12(11)18-15(19)13-9-6-7-10(8-9)14(13)16(20)21/h2-5,9-10,13-14H,6-8H2,1H3,(H,18,19)(H,20,21)/t9-,10-,13-,14+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124581474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).