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

C17H14BrF2NO3 — CID 66820056

IUPAC(1R,2R,4S)-3-[(4-bromo-2,3-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(Nc1ccc(Br)c(F)c1F)C1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C17H14BrF2NO3/c18-9-3-4-10(14(20)13(9)19)21-15(22)11-7-1-2-8(12(11)16(23)24)17(7)5-6-17/h1-4,7-8,11-12H,5-6H2,(H,21,22)(H,23,24)/t7-,8+,11?,12+/m0/s1
InChIKeyPHQIHWBQBQLTSH-XUJVNZCYSA-N
MW398.20 g/mol
LogP3.58
Rot. Bonds3

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

(1R,2R,4S)-3-[(4-bromo-2,3-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 66820056) has the molecular formula C17H14BrF2NO3 and a molecular weight of 398.20 g/mol. Its IUPAC name is (1R,2R,4S)-3-[(4-bromo-2,3-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-3-[(4-bromo-2,3-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID66820056
Molecular FormulaC17H14BrF2NO3
Molecular Weight398.20 g/mol
Exact Mass397.01
IUPAC Name(1R,2R,4S)-3-[(4-bromo-2,3-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(Nc1ccc(Br)c(F)c1F)C1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C17H14BrF2NO3/c18-9-3-4-10(14(20)13(9)19)21-15(22)11-7-1-2-8(12(11)16(23)24)17(7)5-6-17/h1-4,7-8,11-12H,5-6H2,(H,21,22)(H,23,24)/t7-,8+,11?,12+/m0/s1
InChIKeyPHQIHWBQBQLTSH-XUJVNZCYSA-N
XLogP3.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 124776046
(1R,2R,4S)-3-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 87167281
3-[(3-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 2832308
(1R,2R,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 98171799
(1S,2S,3R,4R)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 11871163
(1S,2S,3R,4R)-3-[(4-iodophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 11907052
(1R,2S,3R,4S)-3-[(4-acetylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 51018821
(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 98395083
(1S,2R,3R,4R)-3-[(2,3,4-trifluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50938516
(1S,2S,3R,4R)-3-(phenylcarbamoyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 11903977
methyl (1R,2R,3R,4S)-3-[(4-bromo-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 67495771
(1R,2S,3R,4S)-3-[(4-bromo-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11880219

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-3-[(4-bromo-2,3-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-3-[(4-bromo-2,3-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (CID 66820056) is (1R,2R,4S)-3-[(4-bromo-2,3-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-3-[(4-bromo-2,3-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-3-[(4-bromo-2,3-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is O=C(Nc1ccc(Br)c(F)c1F)C1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C21CC1.
What is the InChIKey of (1R,2R,4S)-3-[(4-bromo-2,3-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is PHQIHWBQBQLTSH-XUJVNZCYSA-N. The full InChI is InChI=1S/C17H14BrF2NO3/c18-9-3-4-10(14(20)13(9)19)21-15(22)11-7-1-2-8(12(11)16(23)24)17(7)5-6-17/h1-4,7-8,11-12H,5-6H2,(H,21,22)(H,23,24)/t7-,8+,11?,12+/m0/s1.
What are the key properties of (1R,2R,4S)-3-[(4-bromo-2,3-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
(1R,2R,4S)-3-[(4-bromo-2,3-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 398.20 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-3-[(4-bromo-2,3-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 66820056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).