(3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C12H17N3O4 — CID 98542845

IUPAC(3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(CNC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)on1
InChIInChI=1S/C12H17N3O4/c1-7-5-15(6-10(7)11(16)17)12(18)13-4-9-3-8(2)14-19-9/h3,7,10H,4-6H2,1-2H3,(H,13,18)(H,16,17)/t7-,10-/m1/s1
InChIKeyXNJBTKMGEGSNFH-GMSGAONNSA-N
MW267.28 g/mol
LogP0.85
Rot. Bonds3

About (3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 98542845) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID98542845
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(CNC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)on1
InChIInChI=1S/C12H17N3O4/c1-7-5-15(6-10(7)11(16)17)12(18)13-4-9-3-8(2)14-19-9/h3,7,10H,4-6H2,1-2H3,(H,13,18)(H,16,17)/t7-,10-/m1/s1
InChIKeyXNJBTKMGEGSNFH-GMSGAONNSA-N
XLogP0.85
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

2-[4-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]piperazin-1-yl]propanoic acid
CID 62309915
5-methyl-1-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122123826
4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 114425482
(8aS)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 126438993
1-[(2-fluorophenyl)methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719531
3-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63781001
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(thian-4-yl)piperazine-1-carboxamide
CID 119068232
N-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopropanecarboxamide
CID 53017058
2-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]cyclopropane-1-carboxamide
CID 82237400
(3R)-4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboxamide
CID 126438969
methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
CID 115598489
1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 53017221

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 98542845) is (3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is Cc1cc(CNC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)on1.
What is the InChIKey of (3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XNJBTKMGEGSNFH-GMSGAONNSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7-5-15(6-10(7)11(16)17)12(18)13-4-9-3-8(2)14-19-9/h3,7,10H,4-6H2,1-2H3,(H,13,18)(H,16,17)/t7-,10-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 98542845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).