(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid

C20H30N2O4 — CID 123683787

IUPAC(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid
SMILESC[C@@H](N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]1(C)C(=O)O)c1ccccc1
InChIInChI=1S/C20H30N2O4/c1-14(15-9-7-6-8-10-15)21-16-11-12-22(13-20(16,5)17(23)24)18(25)26-19(2,3)4/h6-10,14,16,21H,11-13H2,1-5H3,(H,23,24)/t14-,16-,20+/m1/s1
InChIKeyYFBUBTPOIRTIFD-KKVAFCGZSA-N
MW362.47 g/mol
LogP3.44
Rot. Bonds4

About (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid

(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid (PubChem CID 123683787) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid
PubChem CID123683787
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid
SMILESC[C@@H](N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]1(C)C(=O)O)c1ccccc1
InChIInChI=1S/C20H30N2O4/c1-14(15-9-7-6-8-10-15)21-16-11-12-22(13-20(16,5)17(23)24)18(25)26-19(2,3)4/h6-10,14,16,21H,11-13H2,1-5H3,(H,23,24)/t14-,16-,20+/m1/s1
InChIKeyYFBUBTPOIRTIFD-KKVAFCGZSA-N
XLogP3.44
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid 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

tert-butyl (4R)-3,3-dimethyl-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 86707892
tert-butyl (4R)-3,3-difluoro-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 122445238
tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate
CID 145134217
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
CID 67333470
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
CID 118136318
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[(1S)-1-phenylethyl]amino]piperidine-1,3-dicarboxylate
CID 58745527
tert-butyl 4-(benzylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 68939802
tert-butyl 3-methyl-3-[[[(1R)-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 134364509
ethyl 1,3-dimethyl-4-(1-phenylethylamino)piperidine-3-carboxylate
CID 6422169
tert-butyl 4-[1-(3-methylphenyl)ethylamino]piperidine-1-carboxylate
CID 103781191

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid (CID 123683787) is (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid is C[C@@H](N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]1(C)C(=O)O)c1ccccc1.
What is the InChIKey of (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid?
The InChIKey is YFBUBTPOIRTIFD-KKVAFCGZSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-14(15-9-7-6-8-10-15)21-16-11-12-22(13-20(16,5)17(23)24)18(25)26-19(2,3)4/h6-10,14,16,21H,11-13H2,1-5H3,(H,23,24)/t14-,16-,20+/m1/s1.
What are the key properties of (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid?
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid has a molecular weight of 362.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 123683787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).