(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid

C25H32N2O6 — CID 122436930

IUPAC(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2OCc2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C25H32N2O6/c1-25(2,3)33-24(30)27-15-20(13-14-21(27)23(28)29)26-32-17-19-11-7-8-12-22(19)31-16-18-9-5-4-6-10-18/h4-12,20-21,26H,13-17H2,1-3H3,(H,28,29)/t20-,21+/m1/s1
InChIKeyYLPOJJHBVMFQRT-RTWAWAEBSA-N
MW456.54 g/mol
LogP4.14
Rot. Bonds8

About (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid

(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid (PubChem CID 122436930) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid
PubChem CID122436930
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2OCc2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C25H32N2O6/c1-25(2,3)33-24(30)27-15-20(13-14-21(27)23(28)29)26-32-17-19-11-7-8-12-22(19)31-16-18-9-5-4-6-10-18/h4-12,20-21,26H,13-17H2,1-3H3,(H,28,29)/t20-,21+/m1/s1
InChIKeyYLPOJJHBVMFQRT-RTWAWAEBSA-N
XLogP4.14
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
(2S,5R)-5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylic acid
CID 87217278
1-O-tert-butyl 2-O-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate
CID 131749608
tert-butyl 5-(phenylmethoxyamino)-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxylate
CID 76534508
tert-butyl 2-[(2-phenylmethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60557581
(2S,5S)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90085923
(5R)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 154705485
1-O-tert-butyl 2-O-prop-2-enyl (2S,4R)-4-(phenylmethoxyamino)pyrrolidine-1,2-dicarboxylate
CID 58530036
2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate
CID 131733976
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471
2-O-benzyl 1-O-tert-butyl 5-[[hydroxy(propan-2-yloxy)methyl]amino]piperidine-1,2-dicarboxylate
CID 146823316

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid (CID 122436930) is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](NOCc2ccccc2OCc2ccccc2)CC[C@H]1C(=O)O.
What is the InChIKey of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid?
The InChIKey is YLPOJJHBVMFQRT-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-25(2,3)33-24(30)27-15-20(13-14-21(27)23(28)29)26-32-17-19-11-7-8-12-22(19)31-16-18-9-5-4-6-10-18/h4-12,20-21,26H,13-17H2,1-3H3,(H,28,29)/t20-,21+/m1/s1.
What are the key properties of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid?
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[(2-phenylmethoxyphenyl)methoxyamino]piperidine-2-carboxylic acid is sourced from PubChem (CID 122436930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).