(1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid

C16H19NO4 — CID 167430588

IUPAC(1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCC(C)NC(=O)c1ccc2c(c1)[C@]1(CCO2)C[C@H]1C(=O)O
InChIInChI=1S/C16H19NO4/c1-9(2)17-14(18)10-3-4-13-11(7-10)16(5-6-21-13)8-12(16)15(19)20/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)/t12-,16-/m0/s1
InChIKeyDRSXWZMPILZQIY-LRDDRELGSA-N
MW289.33 g/mol
LogP1.95
Rot. Bonds3

About (1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid

(1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 167430588) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid
PubChem CID167430588
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid
SMILESCC(C)NC(=O)c1ccc2c(c1)[C@]1(CCO2)C[C@H]1C(=O)O
InChIInChI=1S/C16H19NO4/c1-9(2)17-14(18)10-3-4-13-11(7-10)16(5-6-21-13)8-12(16)15(19)20/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)/t12-,16-/m0/s1
InChIKeyDRSXWZMPILZQIY-LRDDRELGSA-N
XLogP1.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid with MolForge

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Related Compounds

ethyl (1'R,4R)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate
CID 175855986
N-propan-2-ylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-carboxamide
CID 175740103
7-methoxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid
CID 105494118
methyl (1'S,4R)-6-hydroxyspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylate
CID 58379982
(1'R,4S)-6-chloro-N-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
CID 128969666
8-methylspiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid
CID 105472206
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
2'-deuterio-N-methylspiro[2,3-dihydrochromene-4,1'-cyclopropane]-6-carboxamide
CID 175740085
4-[2-[[(1'R)-6-(tert-butylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]-4-cyanophenyl]butanoic acid
CID 149176521
(6E,8E)-8-cyano-6-[[6-(cyclopropylmethylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]undeca-6,8-dienoic acid
CID 145437001
methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 113257882

Frequently Asked Questions

What is the IUPAC name of (1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid?
The IUPAC name of (1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid (CID 167430588) is (1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid.
What is the SMILES notation for (1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid?
The canonical SMILES for (1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid is CC(C)NC(=O)c1ccc2c(c1)[C@]1(CCO2)C[C@H]1C(=O)O.
What is the InChIKey of (1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid?
The InChIKey is DRSXWZMPILZQIY-LRDDRELGSA-N. The full InChI is InChI=1S/C16H19NO4/c1-9(2)17-14(18)10-3-4-13-11(7-10)16(5-6-21-13)8-12(16)15(19)20/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)/t12-,16-/m0/s1.
What are the key properties of (1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid?
(1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4S)-6-(propan-2-ylcarbamoyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 167430588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).