2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid

C19H28N2O4 — CID 69020418

IUPAC2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](CC(=O)O)N(Cc2ccccc2)C1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)25-18(24)20-15-9-10-16(11-17(22)23)21(13-15)12-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,20,24)(H,22,23)/t15-,16-/m0/s1
InChIKeyAVUJXVVNESYQDE-HOTGVXAUSA-N
MW348.44 g/mol
LogP3.02
Rot. Bonds5

About 2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid

2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid (PubChem CID 69020418) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid
PubChem CID69020418
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H](CC(=O)O)N(Cc2ccccc2)C1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)25-18(24)20-15-9-10-16(11-17(22)23)21(13-15)12-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,20,24)(H,22,23)/t15-,16-/m0/s1
InChIKeyAVUJXVVNESYQDE-HOTGVXAUSA-N
XLogP3.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid with MolForge

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Related Compounds

ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate
CID 86624144
tert-butyl N-[(3S,6S)-1-benzyl-6-methylpiperidin-3-yl]carbamate
CID 95242183
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate
CID 70954306
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
CID 90708252
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286
tert-butyl N-[(3S,4R,6S)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 124710264
tert-butyl N-[(3R,4S,6R)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 95242142
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3R,3aR,6aR)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]carbamate
CID 139740906

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid (CID 69020418) is 2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid is CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CC(=O)O)N(Cc2ccccc2)C1.
What is the InChIKey of 2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid?
The InChIKey is AVUJXVVNESYQDE-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-19(2,3)25-18(24)20-15-9-10-16(11-17(22)23)21(13-15)12-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,20,24)(H,22,23)/t15-,16-/m0/s1.
What are the key properties of 2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid?
2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid has a molecular weight of 348.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid is sourced from PubChem (CID 69020418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).