(2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid

C14H18N2O3 — CID 42127400

IUPAC(2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCN(C)c1ccc(CN2C(=O)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-15(2)11-5-3-10(4-6-11)9-16-12(14(18)19)7-8-13(16)17/h3-6,12H,7-9H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyBQVVJCCDPKDHIY-LBPRGKRZSA-N
MW262.31 g/mol
LogP1.33
Rot. Bonds4

About (2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid

(2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 42127400) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID42127400
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCN(C)c1ccc(CN2C(=O)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-15(2)11-5-3-10(4-6-11)9-16-12(14(18)19)7-8-13(16)17/h3-6,12H,7-9H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyBQVVJCCDPKDHIY-LBPRGKRZSA-N
XLogP1.33
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 10560862
1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 19957318
(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 22875200
N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3042469
1-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-2-carboxylic acid
CID 67094985
5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 114076043
(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002576
1-[(1-methyltriazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 107043962
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336
2-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-N-methyl-2-oxoacetamide
CID 139335095
1-benzyl-N-ethyl-N-(3-methylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110428649

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 42127400) is (2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid is CN(C)c1ccc(CN2C(=O)CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is BQVVJCCDPKDHIY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-15(2)11-5-3-10(4-6-11)9-16-12(14(18)19)7-8-13(16)17/h3-6,12H,7-9H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 42127400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).