2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid

C20H28N2O6 — CID 165498196

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)OCc2ccccc2)C(CC(=O)O)C1
InChIInChI=1S/C20H28N2O6/c1-20(2,3)28-19(26)22-10-9-16(15(12-22)11-17(23)24)21-18(25)27-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyFSCDKOKIWUAVQY-UHFFFAOYSA-N
MW392.45 g/mol
LogP3.01
Rot. Bonds5

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid (PubChem CID 165498196) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
PubChem CID165498196
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)OCc2ccccc2)C(CC(=O)O)C1
InChIInChI=1S/C20H28N2O6/c1-20(2,3)28-19(26)22-10-9-16(15(12-22)11-17(23)24)21-18(25)27-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyFSCDKOKIWUAVQY-UHFFFAOYSA-N
XLogP3.01
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic 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 (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate
CID 140672940
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
tert-butyl (3R,4R)-3-(phenylmethoxycarbonylamino)-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 67330754
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl (5R)-4-fluoro-3-hydroxy-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175542980
sodium;tert-butyl (3S,4R)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;tert-butyl (3R,4R)-3-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate;methane;azide
CID 158163822
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid (CID 165498196) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CCC(NC(=O)OCc2ccccc2)C(CC(=O)O)C1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid?
The InChIKey is FSCDKOKIWUAVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-20(2,3)28-19(26)22-10-9-16(15(12-22)11-17(23)24)21-18(25)27-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,21,25)(H,23,24).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid has a molecular weight of 392.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid is sourced from PubChem (CID 165498196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).