(2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate

C18H17ClN2O5S — CID 75417144

IUPAC(2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cc([N+](=O)[O-])c(C)cc1OC(=O)C1CCCN1C(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H17ClN2O5S/c1-10-9-14(11(2)8-13(10)21(24)25)26-18(23)12-4-3-7-20(12)17(22)15-5-6-16(19)27-15/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyNUDJSFQPPRIRSS-UHFFFAOYSA-N
MW408.86 g/mol
LogP4.14
Rot. Bonds4

About (2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate

(2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 75417144) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is (2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID75417144
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name(2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1cc([N+](=O)[O-])c(C)cc1OC(=O)C1CCCN1C(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H17ClN2O5S/c1-10-9-14(11(2)8-13(10)21(24)25)26-18(23)12-4-3-7-20(12)17(22)15-5-6-16(19)27-15/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyNUDJSFQPPRIRSS-UHFFFAOYSA-N
XLogP4.14
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.14
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 55605395
methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 161119246
tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 81004290
methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate
CID 90242947
(3S)-4-(5-chlorothiophene-2-carbonyl)morpholine-3-carboxylic acid
CID 124513737
(2R)-1-(2,4-dimethyl-5-nitrobenzoyl)piperidine-2-carboxylic acid
CID 122108496
methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 43409915
1-[5-(2-carboxypyrrolidine-1-carbonyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 22717277
1-(5-chlorothiophene-2-carbonyl)-N-[1-(oxolan-2-yl)ethyl]pyrrolidine-2-carboxamide
CID 71887112
ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 102353546
methyl 1-(3-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80640905
1-(5-chlorothiophene-2-carbonyl)-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 71887117

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of (2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 75417144) is (2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate is Cc1cc([N+](=O)[O-])c(C)cc1OC(=O)C1CCCN1C(=O)c1ccc(Cl)s1.
What is the InChIKey of (2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is NUDJSFQPPRIRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c1-10-9-14(11(2)8-13(10)21(24)25)26-18(23)12-4-3-7-20(12)17(22)15-5-6-16(19)27-15/h5-6,8-9,12H,3-4,7H2,1-2H3.
What are the key properties of (2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate?
(2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 408.86 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 75417144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).