methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate

C19H26N2O4 — CID 95235975

IUPACmethyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate
SMILESCCNC(=O)[C@H]1CCCN(C(=O)CCc2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C19H26N2O4/c1-3-20-18(23)16-5-4-12-21(13-16)17(22)11-8-14-6-9-15(10-7-14)19(24)25-2/h6-7,9-10,16H,3-5,8,11-13H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyFWSVZYNZXMAJKA-INIZCTEOSA-N
MW346.43 g/mol
LogP1.78
Rot. Bonds6

About methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate

methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate (PubChem CID 95235975) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate
PubChem CID95235975
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namemethyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate
SMILESCCNC(=O)[C@H]1CCCN(C(=O)CCc2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C19H26N2O4/c1-3-20-18(23)16-5-4-12-21(13-16)17(22)11-8-14-6-9-15(10-7-14)19(24)25-2/h6-7,9-10,16H,3-5,8,11-13H2,1-2H3,(H,20,23)/t16-/m0/s1
InChIKeyFWSVZYNZXMAJKA-INIZCTEOSA-N
XLogP1.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]benzoate
CID 167311588
(3R)-N-(cyclopropylmethyl)-1-[3-(4-methoxyphenyl)propanoyl]piperidine-3-carboxamide
CID 94202656
methyl 1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylate
CID 78919193
(3S)-N-methyl-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 154967020
N-ethyl-1-propanoylpiperidine-3-carboxamide
CID 68576487
N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoyl]piperidine-3-carboxamide
CID 119479232
N-(2-aminoethyl)-1-[3-(4-chlorophenyl)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119479751
(3R)-N-ethyl-1-(4-methylpentanoyl)piperidine-3-carboxamide
CID 94884745
methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride
CID 167311591
methyl 4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoate
CID 56785300
methyl 4-[3-(hexylcarbamoyl)piperidine-1-carbonyl]benzoate
CID 60608356
N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119479231

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate (CID 95235975) is methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate is CCNC(=O)[C@H]1CCCN(C(=O)CCc2ccc(C(=O)OC)cc2)C1.
What is the InChIKey of methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate?
The InChIKey is FWSVZYNZXMAJKA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-3-20-18(23)16-5-4-12-21(13-16)17(22)11-8-14-6-9-15(10-7-14)19(24)25-2/h6-7,9-10,16H,3-5,8,11-13H2,1-2H3,(H,20,23)/t16-/m0/s1.
What are the key properties of methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate?
methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate has a molecular weight of 346.43 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3S)-3-(ethylcarbamoyl)piperidin-1-yl]-3-oxopropyl]benzoate is sourced from PubChem (CID 95235975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).