tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate

C19H26N2O3 — CID 117112680

IUPACtert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate
SMILESCc1cc(C2(N=C=O)CCCC2)cc(NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C19H26N2O3/c1-13-10-15(19(20-12-22)8-6-7-9-19)11-16(14(13)2)21-17(23)24-18(3,4)5/h10-11H,6-9H2,1-5H3,(H,21,23)
InChIKeyOVXPYLSAXANPOT-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.76
Rot. Bonds3

About tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate

tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate (PubChem CID 117112680) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate
PubChem CID117112680
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate
SMILESCc1cc(C2(N=C=O)CCCC2)cc(NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C19H26N2O3/c1-13-10-15(19(20-12-22)8-6-7-9-19)11-16(14(13)2)21-17(23)24-18(3,4)5/h10-11H,6-9H2,1-5H3,(H,21,23)
InChIKeyOVXPYLSAXANPOT-UHFFFAOYSA-N
XLogP4.76
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate
CID 117491538
5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
CID 117290187
tert-butyl N-[5-(1-aminocyclopentyl)-2-methylphenyl]carbamate
CID 117112807
tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate
CID 117489643
tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate
CID 117117530
tert-butyl N-[5-(1-aminocyclobutyl)-2-methylphenyl]carbamate
CID 117112937
tert-butyl N-(5-acetyl-2,3-dimethylphenyl)carbamate
CID 117112095
tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate
CID 117115769
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-[5-[1-(aminomethyl)cyclobutyl]-2-methylphenyl]carbamate
CID 117113193
tert-butyl N-[5-(1-aminocyclopentyl)-2-hydroxyphenyl]carbamate
CID 117472222
tert-butyl N-[5-(1-aminoethyl)-2,3-dimethylphenyl]carbamate
CID 117110963

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate (CID 117112680) is tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate is Cc1cc(C2(N=C=O)CCCC2)cc(NC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate?
The InChIKey is OVXPYLSAXANPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-13-10-15(19(20-12-22)8-6-7-9-19)11-16(14(13)2)21-17(23)24-18(3,4)5/h10-11H,6-9H2,1-5H3,(H,21,23).
What are the key properties of tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate?
tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate has a molecular weight of 330.43 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate is sourced from PubChem (CID 117112680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).