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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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).