methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate

C16H20ClN3O5 — CID 133368534

IUPACmethyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NC2CC(=O)N(C(C)(C)C)C2)cc1Cl
InChIInChI=1S/C16H20ClN3O5/c1-16(2,3)19-8-9(5-14(19)21)18-12-7-11(17)10(15(22)25-4)6-13(12)20(23)24/h6-7,9,18H,5,8H2,1-4H3
InChIKeyYRRLAWWKQSXMQJ-UHFFFAOYSA-N
MW369.81 g/mol
LogP2.85
Rot. Bonds4

About methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate

methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate (PubChem CID 133368534) has the molecular formula C16H20ClN3O5 and a molecular weight of 369.81 g/mol. Its IUPAC name is methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate
PubChem CID133368534
Molecular FormulaC16H20ClN3O5
Molecular Weight369.81 g/mol
Exact Mass369.11
IUPAC Namemethyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NC2CC(=O)N(C(C)(C)C)C2)cc1Cl
InChIInChI=1S/C16H20ClN3O5/c1-16(2,3)19-8-9(5-14(19)21)18-12-7-11(17)10(15(22)25-4)6-13(12)20(23)24/h6-7,9,18H,5,8H2,1-4H3
InChIKeyYRRLAWWKQSXMQJ-UHFFFAOYSA-N
XLogP2.85
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.85
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 2-chloro-4-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
CID 133369236
methyl 2-chloro-4-[[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]-5-nitrobenzoate
CID 133369032
methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate
CID 133474056
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
CID 133394504
1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 133342281
1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one
CID 133342332
1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 18885866
methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate
CID 133342289
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate
CID 133474629
methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
CID 133368445

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate?
The IUPAC name of methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate (CID 133368534) is methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate.
What is the SMILES notation for methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate?
The canonical SMILES for methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(NC2CC(=O)N(C(C)(C)C)C2)cc1Cl.
What is the InChIKey of methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate?
The InChIKey is YRRLAWWKQSXMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O5/c1-16(2,3)19-8-9(5-14(19)21)18-12-7-11(17)10(15(22)25-4)6-13(12)20(23)24/h6-7,9,18H,5,8H2,1-4H3.
What are the key properties of methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate?
methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate has a molecular weight of 369.81 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2-chloro-5-nitrobenzoate is sourced from PubChem (CID 133368534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).