ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate

C21H32N2O3 — CID 97260919

IUPACethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NCC(=O)N1CCC(Cc2ccccc2)CC1)C(C)C
InChIInChI=1S/C21H32N2O3/c1-4-26-21(25)20(16(2)3)22-15-19(24)23-12-10-18(11-13-23)14-17-8-6-5-7-9-17/h5-9,16,18,20,22H,4,10-15H2,1-3H3/t20-/m0/s1
InChIKeyBAFUXJSJEIUTON-FQEVSTJZSA-N
MW360.50 g/mol
LogP2.64
Rot. Bonds8

About ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate

ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate (PubChem CID 97260919) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate
PubChem CID97260919
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Nameethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](NCC(=O)N1CCC(Cc2ccccc2)CC1)C(C)C
InChIInChI=1S/C21H32N2O3/c1-4-26-21(25)20(16(2)3)22-15-19(24)23-12-10-18(11-13-23)14-17-8-6-5-7-9-17/h5-9,16,18,20,22H,4,10-15H2,1-3H3/t20-/m0/s1
InChIKeyBAFUXJSJEIUTON-FQEVSTJZSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

(2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099788
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575600
ethyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348071
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]propane-1-sulfonamide
CID 112995483
4-amino-1-(4-benzylpiperidin-1-yl)pentan-1-one;hydrochloride
CID 120558672
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]ethanesulfonamide
CID 112995482
2-amino-N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 60848653
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852
(2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate
CID 7588435
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]butane-1-sulfonamide
CID 112995484
3-amino-N-[1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-methylbutanamide
CID 120500592

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate (CID 97260919) is ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](NCC(=O)N1CCC(Cc2ccccc2)CC1)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate?
The InChIKey is BAFUXJSJEIUTON-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-4-26-21(25)20(16(2)3)22-15-19(24)23-12-10-18(11-13-23)14-17-8-6-5-7-9-17/h5-9,16,18,20,22H,4,10-15H2,1-3H3/t20-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate?
ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate has a molecular weight of 360.50 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate is sourced from PubChem (CID 97260919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).