1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid

C11H13ClN4O4 — CID 123187173

IUPAC1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C1(C(=O)O)CCCN1c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN4O4/c1-2-11(9(17)18)4-3-5-15(11)8-7(16(19)20)6-13-10(12)14-8/h6H,2-5H2,1H3,(H,17,18)/i1D3,2D2
InChIKeyDHRYCYOLKLBHPB-ZBJDZAJPSA-N
MW305.73 g/mol
LogP1.87
Rot. Bonds5

About 1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid

1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid (PubChem CID 123187173) has the molecular formula C11H13ClN4O4 and a molecular weight of 305.73 g/mol. Its IUPAC name is 1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid
PubChem CID123187173
Molecular FormulaC11H13ClN4O4
Molecular Weight305.73 g/mol
Exact Mass305.09
IUPAC Name1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])C1(C(=O)O)CCCN1c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN4O4/c1-2-11(9(17)18)4-3-5-15(11)8-7(16(19)20)6-13-10(12)14-8/h6H,2-5H2,1H3,(H,17,18)/i1D3,2D2
InChIKeyDHRYCYOLKLBHPB-ZBJDZAJPSA-N
XLogP1.87
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate
CID 58405335
1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83075739
1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 123766281
(6aS)-2-chloro-6a-(1,1,2,2,2-pentadeuterioethyl)-5,7,8,9-tetrahydropyrimido[4,5-e]indolizin-6-one
CID 58405752
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 7147260
2-chloro-4-(4-methylpiperidin-1-yl)-5-nitropyrimidine
CID 58638538
1-(2-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 7147259
[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclopentyl]methanol
CID 114043278
3-[1-(2-chloro-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol
CID 114043276
1-(2-chloro-5-nitropyrimidin-4-yl)-4-methylazepane
CID 114043306
2-ethyl-1-(5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 83076066
ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58405616

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid (CID 123187173) is 1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid is [2H]C([2H])([2H])C([2H])([2H])C1(C(=O)O)CCCN1c1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DHRYCYOLKLBHPB-ZBJDZAJPSA-N. The full InChI is InChI=1S/C11H13ClN4O4/c1-2-11(9(17)18)4-3-5-15(11)8-7(16(19)20)6-13-10(12)14-8/h6H,2-5H2,1H3,(H,17,18)/i1D3,2D2.
What are the key properties of 1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid?
1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 305.73 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitropyrimidin-4-yl)-2-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123187173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).