4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid

C16H20N2O5 — CID 156690866

IUPAC4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C16H20N2O5/c19-14(20)10-13(15(21)18-8-4-5-9-18)17-16(22)23-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,22)(H,19,20)
InChIKeyLYWWBGOFSSPCRA-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.38
Rot. Bonds6

About 4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid

4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid (PubChem CID 156690866) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
PubChem CID156690866
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C16H20N2O5/c19-14(20)10-13(15(21)18-8-4-5-9-18)17-16(22)23-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,22)(H,19,20)
InChIKeyLYWWBGOFSSPCRA-UHFFFAOYSA-N
XLogP1.38
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 54412874
benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 156691470
benzyl N-[(2R)-3-amino-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 59324457
benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67385153
benzyl N-[(2S)-1-oxo-1-piperidin-1-yl-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459380
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid
CID 67849456
2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659
benzyl N-[(2S)-1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71889018
benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 97082585
methyl N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]carbamate
CID 110347389

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of 4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid (CID 156690866) is 4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid is O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of 4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid?
The InChIKey is LYWWBGOFSSPCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c19-14(20)10-13(15(21)18-8-4-5-9-18)17-16(22)23-11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,22)(H,19,20).
What are the key properties of 4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid?
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid has a molecular weight of 320.34 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 156690866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).