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

C19H28N2O4 — CID 118136318

IUPAC(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
SMILESC[C@H](N[C@@H]1CN(C(=O)OC(C)(C)C)CCC1C(=O)O)c1ccccc1
InChIInChI=1S/C19H28N2O4/c1-13(14-8-6-5-7-9-14)20-16-12-21(11-10-15(16)17(22)23)18(24)25-19(2,3)4/h5-9,13,15-16,20H,10-12H2,1-4H3,(H,22,23)/t13-,15?,16+/m0/s1
InChIKeyCXZSRGIVIBQKGA-ZNZOUBGRSA-N
MW348.44 g/mol
LogP3.05
Rot. Bonds4

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

(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid (PubChem CID 118136318) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
PubChem CID118136318
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
SMILESC[C@H](N[C@@H]1CN(C(=O)OC(C)(C)C)CCC1C(=O)O)c1ccccc1
InChIInChI=1S/C19H28N2O4/c1-13(14-8-6-5-7-9-14)20-16-12-21(11-10-15(16)17(22)23)18(24)25-19(2,3)4/h5-9,13,15-16,20H,10-12H2,1-4H3,(H,22,23)/t13-,15?,16+/m0/s1
InChIKeyCXZSRGIVIBQKGA-ZNZOUBGRSA-N
XLogP3.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[(1S)-1-phenylethyl]amino]piperidine-1,3-dicarboxylate
CID 58745527
tert-butyl (3R)-3-(1-phenylethylamino)piperidine-1-carboxylate
CID 174899378
tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 169265665
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate
CID 145134217
tert-butyl (4R)-3,3-difluoro-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 122445238
tert-butyl (4R)-3,3-dimethyl-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 86707892
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid
CID 123683787
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
trans-(1R,2R)-2-[[(1R)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 10933381
tert-butyl N-[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]carbamate
CID 126613815

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid?
The IUPAC name of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid (CID 118136318) is (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid?
The canonical SMILES for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid is C[C@H](N[C@@H]1CN(C(=O)OC(C)(C)C)CCC1C(=O)O)c1ccccc1.
What is the InChIKey of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid?
The InChIKey is CXZSRGIVIBQKGA-ZNZOUBGRSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-13(14-8-6-5-7-9-14)20-16-12-21(11-10-15(16)17(22)23)18(24)25-19(2,3)4/h5-9,13,15-16,20H,10-12H2,1-4H3,(H,22,23)/t13-,15?,16+/m0/s1.
What are the key properties of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid?
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid is sourced from PubChem (CID 118136318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).