(2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C18H22N2O4 — CID 165163506

IUPAC(2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2cccc(C#N)c2)C[C@H]1C(=O)O
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)20-11-14(9-15(20)16(21)22)8-12-5-4-6-13(7-12)10-19/h4-7,14-15H,8-9,11H2,1-3H3,(H,21,22)/t14?,15-/m0/s1
InChIKeyUXYOWAFFGWIGHV-LOACHALJSA-N
MW330.38 g/mol
LogP2.81
Rot. Bonds3

About (2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 165163506) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID165163506
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2cccc(C#N)c2)C[C@H]1C(=O)O
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)20-11-14(9-15(20)16(21)22)8-12-5-4-6-13(7-12)10-19/h4-7,14-15H,8-9,11H2,1-3H3,(H,21,22)/t14?,15-/m0/s1
InChIKeyUXYOWAFFGWIGHV-LOACHALJSA-N
XLogP2.81
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-cyanophenyl)propanoic acid
CID 2734498
1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
Boc-(R)-alpha-(4-fluorobenzyl)-Pro-OH
CID 2761832
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
1-[(Tert-butoxy)carbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
2-Benzyl-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 5056297
Boc-(S)-alpha-benzyl-Pro-OH
CID 6950294
Boc-(S)-alpha-(4-fluorobenzyl)-Pro-OH
CID 6950511
1-(1,1-Dimethylethyl) (2S,4S)-4-(phenylmethyl)-1,2-pyrrolidinedicarboxylate
CID 11012191
(2R,5S)-1-((tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 17040153
rac-(2R,4S)-1-[(tert-butoxy)carbonyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 45024438

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 165163506) is (2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(Cc2cccc(C#N)c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UXYOWAFFGWIGHV-LOACHALJSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)20-11-14(9-15(20)16(21)22)8-12-5-4-6-13(7-12)10-19/h4-7,14-15H,8-9,11H2,1-3H3,(H,21,22)/t14?,15-/m0/s1.
What are the key properties of (2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165163506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).