methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate

C18H24ClNO4 — CID 11100300

IUPACmethyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate
SMILESCCOC(=O)CCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)C1
InChIInChI=1S/C18H24ClNO4/c1-3-24-17(21)9-11-20-10-8-15(16(12-20)18(22)23-2)13-4-6-14(19)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyDBQZRVQSIMTCRY-CVEARBPZSA-N
MW353.85 g/mol
LogP2.87
Rot. Bonds6

About methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate

methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate (PubChem CID 11100300) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate
PubChem CID11100300
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Namemethyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate
SMILESCCOC(=O)CCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)C1
InChIInChI=1S/C18H24ClNO4/c1-3-24-17(21)9-11-20-10-8-15(16(12-20)18(22)23-2)13-4-6-14(19)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyDBQZRVQSIMTCRY-CVEARBPZSA-N
XLogP2.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate
CID 59878462
5-[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carbonyl]oxypentyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10076847
ethyl 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 10978362
ethyl 1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 740109
1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride
CID 24841961
methyl (3R)-1-(4-chlorobutyl)-4-(4-chlorophenyl)piperidine-3-carboxylate;methyl 4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3R)-4-(4-chlorophenyl)-1-[3-[2-sulfanylethyl-[2-(2-sulfanylethylamino)ethyl]amino]propyl]piperidine-3-carboxylate;methyl 4-(4-chlorophenyl)-1-[3-[2-sulfanylethyl-[2-(2-sulfanylethylamino)ethyl]amino]propyl]piperidine-3-carboxylate
CID 161174128
ethyl (3R)-1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 740099
ethyl 2-[4-amino-3-(4-chlorophenyl)cyclohexyl]acetate
CID 67129632
ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(4-fluorophenyl)piperidine-3-carboxylate
CID 118857807
ethyl 1-[2-(4-chlorophenoxy)ethyl]piperidine-4-carboxylate
CID 27186861
ethyl 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate
CID 63164459
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate (CID 11100300) is methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate is CCOC(=O)CCN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OC)C1.
What is the InChIKey of methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate?
The InChIKey is DBQZRVQSIMTCRY-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24ClNO4/c1-3-24-17(21)9-11-20-10-8-15(16(12-20)18(22)23-2)13-4-6-14(19)7-5-13/h4-7,15-16H,3,8-12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate?
methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate is sourced from PubChem (CID 11100300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).