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

C17H25NO3 — CID 117117530

IUPACtert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate
SMILESCc1cc(CC2(O)CC2)cc(NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C17H25NO3/c1-11-8-13(10-17(20)6-7-17)9-14(12(11)2)18-15(19)21-16(3,4)5/h8-9,20H,6-7,10H2,1-5H3,(H,18,19)
InChIKeySALDRQZHHFLTSJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.72
Rot. Bonds3

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

tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate (PubChem CID 117117530) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate
PubChem CID117117530
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate
SMILESCc1cc(CC2(O)CC2)cc(NC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C17H25NO3/c1-11-8-13(10-17(20)6-7-17)9-14(12(11)2)18-15(19)21-16(3,4)5/h8-9,20H,6-7,10H2,1-5H3,(H,18,19)
InChIKeySALDRQZHHFLTSJ-UHFFFAOYSA-N
XLogP3.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylphenyl]carbamate
CID 117115769
tert-butyl N-(5-acetyl-2,3-dimethylphenyl)carbamate
CID 117112095
tert-butyl N-[5-(2-aminoacetyl)-2,3-dimethylphenyl]carbamate
CID 117115554
tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate
CID 117112680
tert-butyl N-[5-(1-aminoethyl)-2,3-dimethylphenyl]carbamate
CID 117110963
tert-butyl N-[2-hydroxy-6-[(1-hydroxycyclopropyl)methyl]phenyl]carbamate
CID 117447986
tert-butyl N-(4-hydroxy-2,3,5-trimethylphenyl)carbamate
CID 22048539
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-[4-(isocyanomethyl)-2-methylphenyl]carbamate
CID 22981316
tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate
CID 117114762
tert-butyl N-[5-[1-(aminomethyl)cyclobutyl]-2-methylphenyl]carbamate
CID 117113193

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate (CID 117117530) is tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate is Cc1cc(CC2(O)CC2)cc(NC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate?
The InChIKey is SALDRQZHHFLTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-8-13(10-17(20)6-7-17)9-14(12(11)2)18-15(19)21-16(3,4)5/h8-9,20H,6-7,10H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate?
tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate has a molecular weight of 291.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(1-hydroxycyclopropyl)methyl]-2,3-dimethylphenyl]carbamate is sourced from PubChem (CID 117117530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).