(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

C18H18FNO3 — CID 125037446

IUPAC(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NCc2ccc(F)cc2)[C@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C18H18FNO3/c19-11-3-1-10(2-4-11)9-20-16(21)14-12-5-6-13(15(14)17(22)23)18(12)7-8-18/h1-6,12-15H,7-9H2,(H,20,21)(H,22,23)/t12-,13-,14+,15+/m1/s1
InChIKeyYDBCGPQNANQNPS-KBXIAJHMSA-N
MW315.34 g/mol
LogP2.35
Rot. Bonds4

About (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid

(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 125037446) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID125037446
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)NCc2ccc(F)cc2)[C@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C18H18FNO3/c19-11-3-1-10(2-4-11)9-20-16(21)14-12-5-6-13(15(14)17(22)23)18(12)7-8-18/h1-6,12-15H,7-9H2,(H,20,21)(H,22,23)/t12-,13-,14+,15+/m1/s1
InChIKeyYDBCGPQNANQNPS-KBXIAJHMSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98211115
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17379047
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 6466809
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6470275
(1R,2R,3R,4S)-3-[(4-fluorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 18555782
(1R,2R,3R,4S)-2-N-(3-aminopropyl)-3-N-[(4-bromophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495853
2-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792836
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097119
N-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexane-1-carboxamide
CID 115151196
(1R,2R,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 98171799

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (CID 125037446) is (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)NCc2ccc(F)cc2)[C@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is YDBCGPQNANQNPS-KBXIAJHMSA-N. The full InChI is InChI=1S/C18H18FNO3/c19-11-3-1-10(2-4-11)9-20-16(21)14-12-5-6-13(15(14)17(22)23)18(12)7-8-18/h1-6,12-15H,7-9H2,(H,20,21)(H,22,23)/t12-,13-,14+,15+/m1/s1.
What are the key properties of (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
(1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 315.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[(4-fluorophenyl)methylcarbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 125037446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).