cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate

C16H19ClO3 — CID 10565777

IUPACcis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate
SMILESCCCC1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C16H19ClO3/c1-3-4-11-9-13(10-5-7-12(17)8-6-10)14(15(11)18)16(19)20-2/h5-8,11,13-14H,3-4,9H2,1-2H3/t11?,13-,14-/m1/s1
InChIKeyBRKXOHFSLRTICP-HIDCPEKUSA-N
MW294.78 g/mol
LogP3.60
Rot. Bonds4

About cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate

cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate (PubChem CID 10565777) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate
PubChem CID10565777
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Namecis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate
SMILESCCCC1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)C1=O
InChIInChI=1S/C16H19ClO3/c1-3-4-11-9-13(10-5-7-12(17)8-6-10)14(15(11)18)16(19)20-2/h5-8,11,13-14H,3-4,9H2,1-2H3/t11?,13-,14-/m1/s1
InChIKeyBRKXOHFSLRTICP-HIDCPEKUSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(4-chlorophenyl)ethyl]-5-methyl-2-oxocyclopentane-1-carboxylate
CID 85232101
methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate
CID 171633291
methyl 3-(4-chlorophenyl)-8-pentyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 91118420
methyl (1R,3S,6S)-3-(4-chlorophenyl)sulfanyl-2,4-dioxo-6-phenylcyclohexane-1-carboxylate
CID 98161938
2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020573
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
CID 11207186
methyl (3S,4S,6S)-4-(4-chlorophenyl)-2-oxo-6-phenyl-6-prop-2-enyloxane-3-carboxylate
CID 135026926
methyl (2R,3S,4aS)-3-(4-chlorophenyl)-8-methyl-1-oxo-2,3,4,4a-tetrahydropyrido[2,1-b][1,3]benzoxazole-2-carboxylate
CID 53375447
ethyl 3-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 78120546
methyl 5-(4-chlorophenyl)-2-oxooxolane-3-carboxylate
CID 10538912
1-[(4-chlorophenyl)methyl]-3-[4-[(2S)-5-oxo-4-propyloxolan-2-yl]phenyl]urea
CID 156824761

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate (CID 10565777) is cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate is CCCC1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)C1=O.
What is the InChIKey of cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate?
The InChIKey is BRKXOHFSLRTICP-HIDCPEKUSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-3-4-11-9-13(10-5-7-12(17)8-6-10)14(15(11)18)16(19)20-2/h5-8,11,13-14H,3-4,9H2,1-2H3/t11?,13-,14-/m1/s1.
What are the key properties of cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate?
cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate has a molecular weight of 294.78 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,5S)-5-(4-chlorophenyl)-2-oxo-3-propylcyclopentane-1-carboxylate is sourced from PubChem (CID 10565777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).