tert-butyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate

C21H26ClNO3 — CID 139335413

IUPACtert-butyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1C#CC1(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H26ClNO3/c1-19(2,3)26-18(24)23-21(10-11-21)7-6-14-12-15(20(4)8-9-20)16(22)13-17(14)25-5/h12-13H,8-11H2,1-5H3,(H,23,24)
InChIKeyVBLYLJCVCRYITB-UHFFFAOYSA-N
MW375.90 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate

tert-butyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate (PubChem CID 139335413) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate
PubChem CID139335413
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Nametert-butyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1C#CC1(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H26ClNO3/c1-19(2,3)26-18(24)23-21(10-11-21)7-6-14-12-15(20(4)8-9-20)16(22)13-17(14)25-5/h12-13H,8-11H2,1-5H3,(H,23,24)
InChIKeyVBLYLJCVCRYITB-UHFFFAOYSA-N
XLogP4.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.81
H-Bond Donors ≤ 51
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-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate (CID 139335413) is tert-butyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate is COc1cc(Cl)c(C2(C)CC2)cc1C#CC1(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate?
The InChIKey is VBLYLJCVCRYITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO3/c1-19(2,3)26-18(24)23-21(10-11-21)7-6-14-12-15(20(4)8-9-20)16(22)13-17(14)25-5/h12-13H,8-11H2,1-5H3,(H,23,24).
What are the key properties of tert-butyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate?
tert-butyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate has a molecular weight of 375.90 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate is sourced from PubChem (CID 139335413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).