2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid

C18H25NO5 — CID 56971772

IUPAC2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccccc2)C[C@H]1CC(=O)O
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-11-15(9-14(19)10-16(20)21)23-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,21)/t14-,15?/m0/s1
InChIKeyJMUKNEBKTDVWBE-MLCCFXAWSA-N
MW335.40 g/mol
LogP3.06
Rot. Bonds5

About 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid

2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid (PubChem CID 56971772) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid
PubChem CID56971772
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccccc2)C[C@H]1CC(=O)O
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-11-15(9-14(19)10-16(20)21)23-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,21)/t14-,15?/m0/s1
InChIKeyJMUKNEBKTDVWBE-MLCCFXAWSA-N
XLogP3.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid (CID 56971772) is 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid is CC(C)(C)OC(=O)N1CC(OCc2ccccc2)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid?
The InChIKey is JMUKNEBKTDVWBE-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(2,3)24-17(22)19-11-15(9-14(19)10-16(20)21)23-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,21)/t14-,15?/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 56971772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).