(3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

C10H13N3O3 — CID 136689837

IUPAC(3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(c2cc(=O)[nH]cn2)C[C@H]1C(=O)O
InChIInChI=1S/C10H13N3O3/c1-6-3-13(4-7(6)10(15)16)8-2-9(14)12-5-11-8/h2,5-7H,3-4H2,1H3,(H,15,16)(H,11,12,14)/t6-,7-/m1/s1
InChIKeyRMCQEQASNSGMNT-RNFRBKRXSA-N
MW223.23 g/mol
LogP-0.07
Rot. Bonds2

About (3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 136689837) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID136689837
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name(3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(c2cc(=O)[nH]cn2)C[C@H]1C(=O)O
InChIInChI=1S/C10H13N3O3/c1-6-3-13(4-7(6)10(15)16)8-2-9(14)12-5-11-8/h2,5-7H,3-4H2,1H3,(H,15,16)(H,11,12,14)/t6-,7-/m1/s1
InChIKeyRMCQEQASNSGMNT-RNFRBKRXSA-N
XLogP-0.07
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-oxo-1H-pyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 137015817
(3S,4S)-4-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689835
(3S,4S)-1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136689836
3-amino-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689857
1-(6-oxo-1H-pyrimidin-4-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 136792256
(3S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 136910328
(3R)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 136910329
1-(4-Methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)-3-pyrrolidinecarboxylic acid
CID 136920525
(3S,4S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136954403
(3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136954404
(3S,4S)-1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136954405
4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958396

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (CID 136689837) is (3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(c2cc(=O)[nH]cn2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is RMCQEQASNSGMNT-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-6-3-13(4-7(6)10(15)16)8-2-9(14)12-5-11-8/h2,5-7H,3-4H2,1H3,(H,15,16)(H,11,12,14)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of -0.07, 2 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-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136689837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).