methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate

C17H25N3O3 — CID 5423793

IUPACmethyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H25N3O3/c1-13(16(21)23-2)18-17(22)19-15-8-10-20(11-9-15)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H2,18,19,22)/t13-/m0/s1
InChIKeyDSVCCEHVAPGBSG-ZDUSSCGKSA-N
MW319.41 g/mol
LogP1.51
Rot. Bonds5

About methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate

methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate (PubChem CID 5423793) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate
PubChem CID5423793
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Namemethyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H25N3O3/c1-13(16(21)23-2)18-17(22)19-15-8-10-20(11-9-15)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H2,18,19,22)/t13-/m0/s1
InChIKeyDSVCCEHVAPGBSG-ZDUSSCGKSA-N
XLogP1.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzylmorpholine-4-carboxamide
CID 760018
(S)-2-(3-Benzyl-ureido)-3-phenyl-propionic acid methyl ester
CID 1996476
(R)-2-(3-Benzyl-ureido)-propionic acid methyl ester
CID 5623626
N-[(4-benzylpiperidin-1-yl)carbonyl]-L-valine
CID 946848
N-[(4-benzylpiperidin-1-yl)carbonyl]-L-alanine
CID 947297
N-(diphenylmethyl)morpholin-4-ylcarboxamide
CID 1538456
(R)-2-(3-Benzyl-3-methyl-ureido)-3-phenyl-propionic acid methyl ester
CID 2026523
N1-benzyl-N2-(3-morpholinopropyl)oxalamide
CID 2291099
(R)-2-[(2-Ethyl-piperidine-1-carbonyl)-amino]-3-phenyl-propionic acid methyl ester
CID 16681789
ethyl N-({3-[methyl(2-phenylethyl)amino]piperidin-1-yl}carbonyl)glycinate
CID 23723929
Morpholine-4-carboxylic acid {1-[(cyano-phenyl-methyl)-carbamoyl]-3-methyl-butyl}-amide
CID 11046559
(2R,3R)-methyl 2-(1-(4-fluorophenyl)-2-isopropyl-2,7-diazaspiro[3.5]nonane-7-carboxamido)-3-methylpentanoate
CID 24898332

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate (CID 5423793) is methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate is COC(=O)[C@H](C)NC(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate?
The InChIKey is DSVCCEHVAPGBSG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13(16(21)23-2)18-17(22)19-15-8-10-20(11-9-15)12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H2,18,19,22)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate?
methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate has a molecular weight of 319.41 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]propanoate is sourced from PubChem (CID 5423793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).