(1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid

C16H18O4 — CID 10588376

IUPAC(1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid
SMILESCOC(=O)C1=C[C@H](c2ccccc2)C[C@H](C(=O)O)CC1
InChIInChI=1S/C16H18O4/c1-20-16(19)13-8-7-12(15(17)18)9-14(10-13)11-5-3-2-4-6-11/h2-6,10,12,14H,7-9H2,1H3,(H,17,18)/t12-,14-/m1/s1
InChIKeyKGGNIZLAWMBMTL-TZMCWYRMSA-N
MW274.32 g/mol
LogP2.75
Rot. Bonds3

About (1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid

(1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid (PubChem CID 10588376) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid
PubChem CID10588376
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid
SMILESCOC(=O)C1=C[C@H](c2ccccc2)C[C@H](C(=O)O)CC1
InChIInChI=1S/C16H18O4/c1-20-16(19)13-8-7-12(15(17)18)9-14(10-13)11-5-3-2-4-6-11/h2-6,10,12,14H,7-9H2,1H3,(H,17,18)/t12-,14-/m1/s1
InChIKeyKGGNIZLAWMBMTL-TZMCWYRMSA-N
XLogP2.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3R)-3-ethyl-5-methoxycarbonylcyclohept-4-ene-1-carboxylic acid
CID 10537228
methyl (3R,4R)-4-methyl-3-phenylcycloheptene-1-carboxylate
CID 71108999
methyl (3R,5S)-5-methoxy-3-phenylcyclopentene-1-carboxylate
CID 134847031
methyl (2R,4S)-4-(4-methylphenyl)-2-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 102435709
methyl 3-tert-butylcyclopentene-1-carboxylate
CID 15330595
(1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid
CID 12890861
methyl 4-phenyl-2-[tri(propan-2-yl)silylmethyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71714778
dimethyl (2R,5R)-2,5-diphenyl-2,5-dihydro-1H-pyrrole-3,4-dicarboxylate
CID 101203349
methyl (3S,4R)-4-ethoxy-3-phenylcyclopentene-1-carboxylate
CID 10514560
methyl (2S,4S)-2-naphthalen-2-yl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 10759883
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (5S)-5-phenylcyclopentene-1-carboxylate
CID 11401436

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid?
The IUPAC name of (1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid (CID 10588376) is (1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid.
What is the SMILES notation for (1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid?
The canonical SMILES for (1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid is COC(=O)C1=C[C@H](c2ccccc2)C[C@H](C(=O)O)CC1.
What is the InChIKey of (1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid?
The InChIKey is KGGNIZLAWMBMTL-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H18O4/c1-20-16(19)13-8-7-12(15(17)18)9-14(10-13)11-5-3-2-4-6-11/h2-6,10,12,14H,7-9H2,1H3,(H,17,18)/t12-,14-/m1/s1.
What are the key properties of (1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid?
(1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid is sourced from PubChem (CID 10588376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).