methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate

C11H13ClN4O4 — CID 58405335

IUPACmethyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)CCCN1c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN4O4/c1-11(9(17)20-2)4-3-5-15(11)8-7(16(18)19)6-13-10(12)14-8/h6H,3-5H2,1-2H3/t11-/m0/s1
InChIKeyFZCRPGCEDNNMBC-NSHDSACASA-N
MW300.70 g/mol
LogP1.57
Rot. Bonds3

About methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate

methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate (PubChem CID 58405335) has the molecular formula C11H13ClN4O4 and a molecular weight of 300.70 g/mol. Its IUPAC name is methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate
PubChem CID58405335
Molecular FormulaC11H13ClN4O4
Molecular Weight300.70 g/mol
Exact Mass300.06
IUPAC Namemethyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)CCCN1c1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN4O4/c1-11(9(17)20-2)4-3-5-15(11)8-7(16(18)19)6-13-10(12)14-8/h6H,3-5H2,1-2H3/t11-/m0/s1
InChIKeyFZCRPGCEDNNMBC-NSHDSACASA-N
XLogP1.57
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate (CID 58405335) is methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate is COC(=O)[C@]1(C)CCCN1c1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate?
The InChIKey is FZCRPGCEDNNMBC-NSHDSACASA-N. The full InChI is InChI=1S/C11H13ClN4O4/c1-11(9(17)20-2)4-3-5-15(11)8-7(16(18)19)6-13-10(12)14-8/h6H,3-5H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate?
methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate has a molecular weight of 300.70 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(2-chloro-5-nitropyrimidin-4-yl)-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 58405335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).