methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate

C20H31N3O3 — CID 7529321

IUPACmethyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate
SMILESCC[C@@H](C)C(NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)OC
InChIInChI=1S/C20H31N3O3/c1-4-15(2)18(19(24)26-3)22-20(25)21-17-10-12-23(13-11-17)14-16-8-6-5-7-9-16/h5-9,15,17-18H,4,10-14H2,1-3H3,(H2,21,22,25)/t15-,18?/m1/s1
InChIKeyFIKUABFGRMXMCJ-NNJIEVJOSA-N
MW361.49 g/mol
LogP2.54
Rot. Bonds7

About methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate

methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate (PubChem CID 7529321) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate
PubChem CID7529321
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Namemethyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate
SMILESCC[C@@H](C)C(NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)OC
InChIInChI=1S/C20H31N3O3/c1-4-15(2)18(19(24)26-3)22-20(25)21-17-10-12-23(13-11-17)14-16-8-6-5-7-9-16/h5-9,15,17-18H,4,10-14H2,1-3H3,(H2,21,22,25)/t15-,18?/m1/s1
InChIKeyFIKUABFGRMXMCJ-NNJIEVJOSA-N
XLogP2.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid
CID 5192686
(2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid
CID 945258
N-(1-benzylpiperidin-4-yl)-3-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 42696307
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)propanamide
CID 770488
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-2-oxoacetate
CID 60894842
1-(1-benzylpiperidin-4-yl)-3-[(1S)-1-[4-(phenylcarbamoylamino)phenyl]ethyl]urea
CID 51726136
1-(1-benzylpiperidin-4-yl)-3-(1-phenyl-3-sulfanylpropan-2-yl)urea
CID 22905498
1-(1-benzylpiperidin-4-yl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42695642
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
methyl 2-[2-[(1-benzylpiperidin-4-yl)carbamoyl]phenyl]sulfanylpropanoate
CID 55870843
N-(1-benzylpiperidin-4-yl)-2-phenoxypropanamide
CID 3246759

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate (CID 7529321) is methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate is CC[C@@H](C)C(NC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate?
The InChIKey is FIKUABFGRMXMCJ-NNJIEVJOSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-4-15(2)18(19(24)26-3)22-20(25)21-17-10-12-23(13-11-17)14-16-8-6-5-7-9-16/h5-9,15,17-18H,4,10-14H2,1-3H3,(H2,21,22,25)/t15-,18?/m1/s1.
What are the key properties of methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate?
methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate has a molecular weight of 361.49 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoate is sourced from PubChem (CID 7529321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).