tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate

C16H25NO3 — CID 59861757

IUPACtert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate
SMILESCCC(O)c1ccc([C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-6-14(18)13-9-7-12(8-10-13)11(2)17-15(19)20-16(3,4)5/h7-11,14,18H,6H2,1-5H3,(H,17,19)/t11-,14?/m0/s1
InChIKeyQBQTVAFLCAIWEB-ZSOXZCCMSA-N
MW279.38 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate (PubChem CID 59861757) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate
PubChem CID59861757
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate
SMILESCCC(O)c1ccc([C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-6-14(18)13-9-7-12(8-10-13)11(2)17-15(19)20-16(3,4)5/h7-11,14,18H,6H2,1-5H3,(H,17,19)/t11-,14?/m0/s1
InChIKeyQBQTVAFLCAIWEB-ZSOXZCCMSA-N
XLogP3.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
CID 89479163
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
[(2R)-2-hydroxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl] 4-methylbenzenesulfonate
CID 87352475
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[1-(4-cyclopropylphenyl)ethyl]carbamate
CID 71758365
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate (CID 59861757) is tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate is CCC(O)c1ccc([C@H](C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate?
The InChIKey is QBQTVAFLCAIWEB-ZSOXZCCMSA-N. The full InChI is InChI=1S/C16H25NO3/c1-6-14(18)13-9-7-12(8-10-13)11(2)17-15(19)20-16(3,4)5/h7-11,14,18H,6H2,1-5H3,(H,17,19)/t11-,14?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate has a molecular weight of 279.38 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 59861757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).