(3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C18H25NO5 — CID 129493649

IUPAC(3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1ccccc1[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C18H25NO5/c1-5-23-15-9-7-6-8-12(15)13-10-19(11-14(13)16(20)21)17(22)24-18(2,3)4/h6-9,13-14H,5,10-11H2,1-4H3,(H,20,21)/t13-,14+/m1/s1
InChIKeyPUAUQKRACBJQSK-KGLIPLIRSA-N
MW335.40 g/mol
LogP3.12
Rot. Bonds4

About (3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 129493649) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID129493649
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1ccccc1[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C18H25NO5/c1-5-23-15-9-7-6-8-12(15)13-10-19(11-14(13)16(20)21)17(22)24-18(2,3)4/h6-9,13-14H,5,10-11H2,1-4H3,(H,20,21)/t13-,14+/m1/s1
InChIKeyPUAUQKRACBJQSK-KGLIPLIRSA-N
XLogP3.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
(3R,4R)-4-(2-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51418510
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762151
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155905944
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 156593985
(3R,4S)-4-(3-iodophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 46839584
2-(2-ethoxyphenyl)cyclohexane-1-carboxylic acid
CID 81008651
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 129493649) is (3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CCOc1ccccc1[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PUAUQKRACBJQSK-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H25NO5/c1-5-23-15-9-7-6-8-12(15)13-10-19(11-14(13)16(20)21)17(22)24-18(2,3)4/h6-9,13-14H,5,10-11H2,1-4H3,(H,20,21)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129493649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).