(3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid

C10H14N4O4 — CID 114085540

IUPAC(3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(c2c([N+](=O)[O-])ncn2C)C[C@H]1C(=O)O
InChIInChI=1S/C10H14N4O4/c1-6-3-13(4-7(6)10(15)16)9-8(14(17)18)11-5-12(9)2/h5-7H,3-4H2,1-2H3,(H,15,16)/t6-,7-/m1/s1
InChIKeyKPKIQIGKAKNICN-RNFRBKRXSA-N
MW254.25 g/mol
LogP0.49
Rot. Bonds3

About (3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 114085540) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID114085540
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name(3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(c2c([N+](=O)[O-])ncn2C)C[C@H]1C(=O)O
InChIInChI=1S/C10H14N4O4/c1-6-3-13(4-7(6)10(15)16)9-8(14(17)18)11-5-12(9)2/h5-7H,3-4H2,1-2H3,(H,15,16)/t6-,7-/m1/s1
InChIKeyKPKIQIGKAKNICN-RNFRBKRXSA-N
XLogP0.49
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.49
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

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CID 65249522
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CID 94450680
2,2,6-trimethyl-4-(3-methyl-5-nitroimidazol-4-yl)morpholine
CID 47430268
[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 18095407
2-(3-methyl-5-nitroimidazol-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892251
3-amino-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 107325469
1-(3-methyl-5-nitroimidazol-4-yl)-N-phenylpiperidine-4-carboxamide
CID 18095914
1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidin-3-one
CID 130898678
1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 66201823
1-(3-methyl-5-nitroimidazol-4-yl)-N-phenylpiperidine-3-carboxamide
CID 18125436
3-ethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-amine
CID 81459609
2-[8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79610590

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid (CID 114085540) is (3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(c2c([N+](=O)[O-])ncn2C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is KPKIQIGKAKNICN-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-6-3-13(4-7(6)10(15)16)9-8(14(17)18)11-5-12(9)2/h5-7H,3-4H2,1-2H3,(H,15,16)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).