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

C21H26Cl2N2O3 — CID 139335544

IUPACtert-butyl N-[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl]carbamate
SMILESCC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)C1(NC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C21H26Cl2N2O3/c1-14(7-8-15-9-10-16(22)17(23)13-15)24-18(26)21(11-5-6-12-21)25-19(27)28-20(2,3)4/h9-10,13-14H,5-6,11-12H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyLJRWIGGHWPLUHC-UHFFFAOYSA-N
MW425.36 g/mol
LogP4.69
Rot. Bonds3

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

tert-butyl N-[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl]carbamate (PubChem CID 139335544) has the molecular formula C21H26Cl2N2O3 and a molecular weight of 425.36 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl]carbamate
PubChem CID139335544
Molecular FormulaC21H26Cl2N2O3
Molecular Weight425.36 g/mol
Exact Mass424.13
IUPAC Nametert-butyl N-[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl]carbamate
SMILESCC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)C1(NC(=O)OC(C)(C)C)CCCC1
InChIInChI=1S/C21H26Cl2N2O3/c1-14(7-8-15-9-10-16(22)17(23)13-15)24-18(26)21(11-5-6-12-21)25-19(27)28-20(2,3)4/h9-10,13-14H,5-6,11-12H2,1-4H3,(H,24,26)(H,25,27)
InChIKeyLJRWIGGHWPLUHC-UHFFFAOYSA-N
XLogP4.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl]carbamate (CID 139335544) is tert-butyl N-[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl]carbamate is CC(C#Cc1ccc(Cl)c(Cl)c1)NC(=O)C1(NC(=O)OC(C)(C)C)CCCC1.
What is the InChIKey of tert-butyl N-[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl]carbamate?
The InChIKey is LJRWIGGHWPLUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O3/c1-14(7-8-15-9-10-16(22)17(23)13-15)24-18(26)21(11-5-6-12-21)25-19(27)28-20(2,3)4/h9-10,13-14H,5-6,11-12H2,1-4H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl]carbamate?
tert-butyl N-[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl]carbamate has a molecular weight of 425.36 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(3,4-dichlorophenyl)but-3-yn-2-ylcarbamoyl]cyclopentyl]carbamate is sourced from PubChem (CID 139335544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).