(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid

C16H21NO4 — CID 129387836

IUPAC(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-11-7-10-16(17,13(18)19)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,19)/t16-/m0/s1
InChIKeySDGQQGAQSYWSGW-INIZCTEOSA-N
MW291.35 g/mol
LogP3.00
Rot. Bonds2

About (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid (PubChem CID 129387836) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid
PubChem CID129387836
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-11-7-10-16(17,13(18)19)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,19)/t16-/m0/s1
InChIKeySDGQQGAQSYWSGW-INIZCTEOSA-N
XLogP3.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid (CID 129387836) is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@]1(C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is SDGQQGAQSYWSGW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21NO4/c1-15(2,3)21-14(20)17-11-7-10-16(17,13(18)19)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,19)/t16-/m0/s1.
What are the key properties of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid?
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 129387836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).