(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid

C19H27N3O6 — CID 91321164

IUPAC(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(C(=O)O)CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H27N3O6/c1-19(2,3)28-17(24)21-15-11-22(18(25)26)10-9-14(15)20-16(23)27-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/t14-,15+/m0/s1
InChIKeyFQDVHNLYDQHGEB-LSDHHAIUSA-N
MW393.44 g/mol
LogP2.56
Rot. Bonds4

About (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid

(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid (PubChem CID 91321164) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
PubChem CID91321164
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(C(=O)O)CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H27N3O6/c1-19(2,3)28-17(24)21-15-11-22(18(25)26)10-9-14(15)20-16(23)27-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/t14-,15+/m0/s1
InChIKeyFQDVHNLYDQHGEB-LSDHHAIUSA-N
XLogP2.56
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate
CID 140672940
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
CID 165498196
(3S,4R)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 91439797
(3S,4S)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 145450382
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
(3R,4S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 91362762
[(3S,4R)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid
CID 141335305
benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
CID 146034151
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid (CID 91321164) is (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)O)CC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid?
The InChIKey is FQDVHNLYDQHGEB-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-19(2,3)28-17(24)21-15-11-22(18(25)26)10-9-14(15)20-16(23)27-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/t14-,15+/m0/s1.
What are the key properties of (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid?
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid has a molecular weight of 393.44 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid is sourced from PubChem (CID 91321164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).