(1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid

C16H20N2O4 — CID 46973130

IUPAC(1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC(C)NC(=O)[C@@H]1[C@H](C(=O)O)[C@]1(C)C(=O)c1ccccc1N
InChIInChI=1S/C16H20N2O4/c1-8(2)18-14(20)11-12(15(21)22)16(11,3)13(19)9-6-4-5-7-10(9)17/h4-8,11-12H,17H2,1-3H3,(H,18,20)(H,21,22)/t11-,12+,16+/m0/s1
InChIKeyHZGJHRFCRXENFD-HWWQOWPSSA-N
MW304.35 g/mol
LogP1.31
Rot. Bonds5

About (1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid

(1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 46973130) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID46973130
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC(C)NC(=O)[C@@H]1[C@H](C(=O)O)[C@]1(C)C(=O)c1ccccc1N
InChIInChI=1S/C16H20N2O4/c1-8(2)18-14(20)11-12(15(21)22)16(11,3)13(19)9-6-4-5-7-10(9)17/h4-8,11-12H,17H2,1-3H3,(H,18,20)(H,21,22)/t11-,12+,16+/m0/s1
InChIKeyHZGJHRFCRXENFD-HWWQOWPSSA-N
XLogP1.31
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid (CID 46973130) is (1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid is CC(C)NC(=O)[C@@H]1[C@H](C(=O)O)[C@]1(C)C(=O)c1ccccc1N.
What is the InChIKey of (1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is HZGJHRFCRXENFD-HWWQOWPSSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-8(2)18-14(20)11-12(15(21)22)16(11,3)13(19)9-6-4-5-7-10(9)17/h4-8,11-12H,17H2,1-3H3,(H,18,20)(H,21,22)/t11-,12+,16+/m0/s1.
What are the key properties of (1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
(1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-(2-aminobenzoyl)-2-methyl-3-(propan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 46973130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).