(1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid

C17H19BrN2O3 — CID 123487803

IUPAC(1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NNc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C17H19BrN2O3/c18-9-1-3-10(4-2-9)19-20-15(21)13-11-5-6-12(14(13)16(22)23)17(11)7-8-17/h1-4,11-14,19H,5-8H2,(H,20,21)(H,22,23)/t11-,12+,13+,14-/m0/s1
InChIKeyVGOCVUHWYZFYHD-DGAVXFQQSA-N
MW379.25 g/mol
LogP3.03
Rot. Bonds4

About (1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid

(1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 123487803) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID123487803
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name(1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NNc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C17H19BrN2O3/c18-9-1-3-10(4-2-9)19-20-15(21)13-11-5-6-12(14(13)16(22)23)17(11)7-8-17/h1-4,11-14,19H,5-8H2,(H,20,21)(H,22,23)/t11-,12+,13+,14-/m0/s1
InChIKeyVGOCVUHWYZFYHD-DGAVXFQQSA-N
XLogP3.03
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.03
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

(1R,2R,3R,4S)-3-N-(4-bromophenyl)-2-N-cyclopropylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67495242
N-(4-bromophenyl)-3-cyanospiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxamide
CID 58580363
(1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
CID 67495570
(1R,2S,3R,4S)-3-N-(4-bromophenyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 123688836
(1R,2S,3R,4S)-3-N-(4-methylsulfanylphenyl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
CID 67995859
(1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 124780827
(1S,2S,4S,5R,6S,7S)-7-[(4-bromophenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98277702
piperidin-4-yl (1R,2R,3R,4S)-3-[(6-bromo-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylate
CID 87945654
1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea
CID 139532400
(1S,2S,3R,4R)-3-[(4-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7405574
3-[(3-bromophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 2832308
(1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 950516

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid (CID 123487803) is (1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)NNc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1.
What is the InChIKey of (1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is VGOCVUHWYZFYHD-DGAVXFQQSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c18-9-1-3-10(4-2-9)19-20-15(21)13-11-5-6-12(14(13)16(22)23)17(11)7-8-17/h1-4,11-14,19H,5-8H2,(H,20,21)(H,22,23)/t11-,12+,13+,14-/m0/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid?
(1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 379.25 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(4-bromoanilino)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 123487803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).