tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate

C16H25NO3 — CID 138586671

IUPACtert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
SMILESCC(C)COc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H25NO3/c1-12(2)11-19-14-8-6-7-13(9-14)10-17-15(18)20-16(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,17,18)
InChIKeyKCWVQSGSKHRULV-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate

tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate (PubChem CID 138586671) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
PubChem CID138586671
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
SMILESCC(C)COc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H25NO3/c1-12(2)11-19-14-8-6-7-13(9-14)10-17-15(18)20-16(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,17,18)
InChIKeyKCWVQSGSKHRULV-UHFFFAOYSA-N
XLogP3.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
CID 167192366
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
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2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
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tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
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tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
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tert-butyl N-[[3-(2,3-dimethylbutan-2-yloxyamino)phenyl]methyl]carbamate
CID 166686967
tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760
tert-butyl N-[3-oxo-3-[(3-phenylmethoxyphenyl)methylamino]propyl]carbamate
CID 55846532
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
2-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]pentanamide
CID 119304653
tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]carbamate
CID 103936425

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate (CID 138586671) is tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate is CC(C)COc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate?
The InChIKey is KCWVQSGSKHRULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(2)11-19-14-8-6-7-13(9-14)10-17-15(18)20-16(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate?
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate has a molecular weight of 279.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 138586671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).