ethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate

C21H30N2O3 — CID 100899662

IUPACethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1CC(=O)N[C@H](c1ccc(C)cc1)C1CC1
InChIInChI=1S/C21H30N2O3/c1-3-26-21(25)18-6-4-5-13-23(18)14-19(24)22-20(17-11-12-17)16-9-7-15(2)8-10-16/h7-10,17-18,20H,3-6,11-14H2,1-2H3,(H,22,24)/t18-,20+/m0/s1
InChIKeyADBFCBSZVWARQJ-AZUAARDMSA-N
MW358.48 g/mol
LogP2.98
Rot. Bonds7

About ethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate

ethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate (PubChem CID 100899662) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is ethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate
PubChem CID100899662
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nameethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1CC(=O)N[C@H](c1ccc(C)cc1)C1CC1
InChIInChI=1S/C21H30N2O3/c1-3-26-21(25)18-6-4-5-13-23(18)14-19(24)22-20(17-11-12-17)16-9-7-15(2)8-10-16/h7-10,17-18,20H,3-6,11-14H2,1-2H3,(H,22,24)/t18-,20+/m0/s1
InChIKeyADBFCBSZVWARQJ-AZUAARDMSA-N
XLogP2.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate
CID 100899663
2-(azepan-1-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 46526961
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56578830
2-(4-cyclohexyloxypiperidin-1-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 86873908
ethyl 1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]piperidine-2-carboxylate
CID 78915718
1-[2-[[cyclopentyl(phenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909069
(2S)-1-[2-[[(R)-cyclopentyl(phenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 125119984
2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 100895743
ethyl 1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-2-carboxylate
CID 78915205
ethyl 1-[2-(cycloheptylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62028753
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 46558763
ethyl (2R)-1-[2-(diethylamino)-2-oxoethyl]piperidine-2-carboxylate
CID 94822878

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate (CID 100899662) is ethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1CC(=O)N[C@H](c1ccc(C)cc1)C1CC1.
What is the InChIKey of ethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate?
The InChIKey is ADBFCBSZVWARQJ-AZUAARDMSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-3-26-21(25)18-6-4-5-13-23(18)14-19(24)22-20(17-11-12-17)16-9-7-15(2)8-10-16/h7-10,17-18,20H,3-6,11-14H2,1-2H3,(H,22,24)/t18-,20+/m0/s1.
What are the key properties of ethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate?
ethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate is sourced from PubChem (CID 100899662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).