(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid

C16H21NO5 — CID 2756009

IUPAC(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-10-12(9-13(17)14(18)19)21-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyIQFZJNCETIGXIO-STQMWFEESA-N
MW307.35 g/mol
LogP2.53
Rot. Bonds3

About (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid (PubChem CID 2756009) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid
PubChem CID2756009
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-10-12(9-13(17)14(18)19)21-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyIQFZJNCETIGXIO-STQMWFEESA-N
XLogP2.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic 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

1-(Phenoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 564997
(2S,4S)-4-phenoxypyrrolidine-2-carboxylic Acid
CID 11160066
(2S,4S)-4-(3-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54587697
(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid
CID 14103031
(2S,4S)-1-(Tert-butoxycarbonyl)-4-(3-chloro-phenoxy)-2-pyrrolidinecarboxylic acid
CID 26192607
(2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid
CID 54580821
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
(2S, 4S)-4-(3-Chloro-phenoxy)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 54581864
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid
CID 14036324
(2S,4R)-4-(4-chlorophenoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 14036328
Methyl 1-(tert-butylcarbamoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 76149055

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid (CID 2756009) is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid?
The InChIKey is IQFZJNCETIGXIO-STQMWFEESA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-10-12(9-13(17)14(18)19)21-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2756009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).