ethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate

C21H32N2O3 — CID 8772914

IUPACethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N[C@@H](CC(C)C)c2ccccc2)CC1
InChIInChI=1S/C21H32N2O3/c1-4-26-21(25)18-10-12-23(13-11-18)15-20(24)22-19(14-16(2)3)17-8-6-5-7-9-17/h5-9,16,18-19H,4,10-15H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyPTNHYRADPFLQAW-IBGZPJMESA-N
MW360.50 g/mol
LogP3.17
Rot. Bonds8

About ethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 8772914) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is ethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID8772914
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Nameethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N[C@@H](CC(C)C)c2ccccc2)CC1
InChIInChI=1S/C21H32N2O3/c1-4-26-21(25)18-10-12-23(13-11-18)15-20(24)22-19(14-16(2)3)17-8-6-5-7-9-17/h5-9,16,18-19H,4,10-15H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyPTNHYRADPFLQAW-IBGZPJMESA-N
XLogP3.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8718915
ethyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 46800821
ethyl 1-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]piperidine-4-carboxylate
CID 42884527
ethyl 1-[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931532
ethyl 1-[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931323
2-(4-aminopiperidin-1-yl)-N-(1-phenylbutyl)acetamide
CID 79322712
1-[2-oxo-2-(1-phenylbutylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 119904107
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide
CID 86911679
ethyl 1-[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 51170749
ethyl 1-(benzhydrylcarbamoyl)piperidine-4-carboxylate
CID 108867399
N-[(1R)-2-hydroxy-1-phenylethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 100678867
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide
CID 110891594

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate (CID 8772914) is ethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)N[C@@H](CC(C)C)c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is PTNHYRADPFLQAW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H32N2O3/c1-4-26-21(25)18-10-12-23(13-11-18)15-20(24)22-19(14-16(2)3)17-8-6-5-7-9-17/h5-9,16,18-19H,4,10-15H2,1-3H3,(H,22,24)/t19-/m0/s1.
What are the key properties of ethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 8772914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).