(2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid

C14H19N3O4 — CID 64714809

IUPAC(2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCNCc1cccc(NC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C14H19N3O4/c1-15-7-9-3-2-4-10(5-9)16-14(21)17-8-11(18)6-12(17)13(19)20/h2-5,11-12,15,18H,6-8H2,1H3,(H,16,21)(H,19,20)/t11-,12-/m0/s1
InChIKeyUKLCRPVQHYOLSQ-RYUDHWBXSA-N
MW293.32 g/mol
LogP0.46
Rot. Bonds4

About (2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 64714809) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID64714809
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCNCc1cccc(NC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C14H19N3O4/c1-15-7-9-3-2-4-10(5-9)16-14(21)17-8-11(18)6-12(17)13(19)20/h2-5,11-12,15,18H,6-8H2,1H3,(H,16,21)(H,19,20)/t11-,12-/m0/s1
InChIKeyUKLCRPVQHYOLSQ-RYUDHWBXSA-N
XLogP0.46
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-[(3-acetylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843514
(2R,4R)-1-[(3-acetylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000304
(2S)-4-hydroxy-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61143269
(2S,4R)-1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30045568
4-hydroxy-1-[(3-iodophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186085
1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 16775382
(2S)-1-[(3-carbamoylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107809446
(2S,4S)-1-[(4-ethylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712537
(2S,4S)-2-N-[(3-fluorophenyl)methyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7450562
(2R,4R)-2-N-benzyl-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7443674
2-[1-[[3-(methylaminomethyl)phenyl]carbamoyl]azetidin-3-yl]acetic acid
CID 64616835
(2R,4R)-1-[[4-(cyanomethyl)phenyl]carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000510

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 64714809) is (2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid is CNCc1cccc(NC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)c1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UKLCRPVQHYOLSQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-15-7-9-3-2-4-10(5-9)16-14(21)17-8-11(18)6-12(17)13(19)20/h2-5,11-12,15,18H,6-8H2,1H3,(H,16,21)(H,19,20)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[[3-(methylaminomethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).