4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate

C18H27N3O4 — CID 6735358

IUPAC4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate
SMILESCN1CCCC1CCNC(=O)OCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H27N3O4/c1-20-13-4-6-16(20)11-12-19-18(22)25-14-3-2-5-15-7-9-17(10-8-15)21(23)24/h7-10,16H,2-6,11-14H2,1H3,(H,19,22)
InChIKeyFJKULWKPBOREGQ-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.13
Rot. Bonds9

About 4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate

4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate (PubChem CID 6735358) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate.

Molecular Properties

Compound Name4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate
PubChem CID6735358
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate
SMILESCN1CCCC1CCNC(=O)OCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H27N3O4/c1-20-13-4-6-16(20)11-12-19-18(22)25-14-3-2-5-15-7-9-17(10-8-15)21(23)24/h7-10,16H,2-6,11-14H2,1H3,(H,19,22)
InChIKeyFJKULWKPBOREGQ-UHFFFAOYSA-N
XLogP3.13
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate?
The IUPAC name of 4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate (CID 6735358) is 4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate.
What is the SMILES notation for 4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate?
The canonical SMILES for 4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate is CN1CCCC1CCNC(=O)OCCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate?
The InChIKey is FJKULWKPBOREGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-20-13-4-6-16(20)11-12-19-18(22)25-14-3-2-5-15-7-9-17(10-8-15)21(23)24/h7-10,16H,2-6,11-14H2,1H3,(H,19,22).
What are the key properties of 4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate?
4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)butyl N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate is sourced from PubChem (CID 6735358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).