[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate

C17H18Cl2N2O3 — CID 175068430

IUPAC[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate
SMILESCC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)C1(OC(N)=O)CCCC1
InChIInChI=1S/C17H18Cl2N2O3/c1-11(4-5-12-6-7-13(18)14(19)10-12)21-15(22)17(24-16(20)23)8-2-3-9-17/h6-7,10-11H,2-3,8-9H2,1H3,(H2,20,23)(H,21,22)
InChIKeyCKOHLRUMHKVVET-UHFFFAOYSA-N
MW369.25 g/mol
LogP3.26
Rot. Bonds3

About [1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate

[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate (PubChem CID 175068430) has the molecular formula C17H18Cl2N2O3 and a molecular weight of 369.25 g/mol. Its IUPAC name is [1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate.

Molecular Properties

Compound Name[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate
PubChem CID175068430
Molecular FormulaC17H18Cl2N2O3
Molecular Weight369.25 g/mol
Exact Mass368.07
IUPAC Name[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate
SMILESCC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)C1(OC(N)=O)CCCC1
InChIInChI=1S/C17H18Cl2N2O3/c1-11(4-5-12-6-7-13(18)14(19)10-12)21-15(22)17(24-16(20)23)8-2-3-9-17/h6-7,10-11H,2-3,8-9H2,1H3,(H2,20,23)(H,21,22)
InChIKeyCKOHLRUMHKVVET-UHFFFAOYSA-N
XLogP3.26
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate?
The IUPAC name of [1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate (CID 175068430) is [1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate.
What is the SMILES notation for [1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate?
The canonical SMILES for [1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate is CC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)C1(OC(N)=O)CCCC1.
What is the InChIKey of [1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate?
The InChIKey is CKOHLRUMHKVVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3/c1-11(4-5-12-6-7-13(18)14(19)10-12)21-15(22)17(24-16(20)23)8-2-3-9-17/h6-7,10-11H,2-3,8-9H2,1H3,(H2,20,23)(H,21,22).
What are the key properties of [1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate?
[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate has a molecular weight of 369.25 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl] carbamate is sourced from PubChem (CID 175068430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).