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

C18H18N2O5 — CID 98395083

IUPAC(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C18H18N2O5/c1-9-2-3-10(20(24)25)8-13(9)19-16(21)14-11-4-5-12(15(14)17(22)23)18(11)6-7-18/h2-5,8,11-12,14-15H,6-7H2,1H3,(H,19,21)(H,22,23)/t11-,12-,14-,15+/m1/s1
InChIKeySVGHQQUQVBOFAO-GBOPCIDUSA-N
MW342.35 g/mol
LogP2.75
Rot. Bonds4

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

(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid (PubChem CID 98395083) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
PubChem CID98395083
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C18H18N2O5/c1-9-2-3-10(20(24)25)8-13(9)19-16(21)14-11-4-5-12(15(14)17(22)23)18(11)6-7-18/h2-5,8,11-12,14-15H,6-7H2,1H3,(H,19,21)(H,22,23)/t11-,12-,14-,15+/m1/s1
InChIKeySVGHQQUQVBOFAO-GBOPCIDUSA-N
XLogP2.75
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260466
(1R,2R,3R,4R)-3-[(2-methylphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 124776046
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide
CID 2327600
(4Z)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5286985
2-[(2-methyl-5-nitrophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977998
(1S,8R,9S)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-2-ene-9-carboxamide
CID 1279422
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425
(1R,2R,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid
CID 98171799
2-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 106739038
N-cyclopentyl-N'-(2-methyl-5-nitrophenyl)oxamide
CID 18588885

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (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) is (1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is SVGHQQUQVBOFAO-GBOPCIDUSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-9-2-3-10(20(24)25)8-13(9)19-16(21)14-11-4-5-12(15(14)17(22)23)18(11)6-7-18/h2-5,8,11-12,14-15H,6-7H2,1H3,(H,19,21)(H,22,23)/t11-,12-,14-,15+/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid?
(1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 342.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(2-methyl-5-nitrophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 98395083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).