(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid

C20H28N2O6 — CID 67320932

IUPAC(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCc2ccccc2)C[C@@](C)(C(=O)O)C1
InChIInChI=1S/C20H28N2O6/c1-19(2,3)28-18(26)22-11-15(10-20(4,13-22)16(23)24)21-17(25)27-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,21,25)(H,23,24)/t15-,20+/m0/s1
InChIKeyIEGRCKZNEGSTBK-MGPUTAFESA-N
MW392.45 g/mol
LogP3.01
Rot. Bonds4

About (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid

(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid (PubChem CID 67320932) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
PubChem CID67320932
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCc2ccccc2)C[C@@](C)(C(=O)O)C1
InChIInChI=1S/C20H28N2O6/c1-19(2,3)28-18(26)22-11-15(10-20(4,13-22)16(23)24)21-17(25)27-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,21,25)(H,23,24)/t15-,20+/m0/s1
InChIKeyIEGRCKZNEGSTBK-MGPUTAFESA-N
XLogP3.01
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl 3-methyl-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 167358683
benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 142751835
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid
CID 91079209
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate
CID 170765411
benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 159336340
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid
CID 77248072

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid (CID 67320932) is (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCc2ccccc2)C[C@@](C)(C(=O)O)C1.
What is the InChIKey of (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The InChIKey is IEGRCKZNEGSTBK-MGPUTAFESA-N. The full InChI is InChI=1S/C20H28N2O6/c1-19(2,3)28-18(26)22-11-15(10-20(4,13-22)16(23)24)21-17(25)27-12-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,21,25)(H,23,24)/t15-,20+/m0/s1.
What are the key properties of (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid has a molecular weight of 392.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid is sourced from PubChem (CID 67320932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).