tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate

C15H19NO3 — CID 121231499

IUPACtert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccc(CO)cc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-10-4-5-12-6-8-13(11-17)9-7-12/h6-9,17H,10-11H2,1-3H3,(H,16,18)
InChIKeyOKMYFUIVJSTUGK-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate

tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate (PubChem CID 121231499) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
PubChem CID121231499
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nametert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccc(CO)cc1
InChIInChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-10-4-5-12-6-8-13(11-17)9-7-12/h6-9,17H,10-11H2,1-3H3,(H,16,18)
InChIKeyOKMYFUIVJSTUGK-UHFFFAOYSA-N
XLogP2.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-(4-prop-1-ynylphenyl)ethyl]carbamate
CID 126716853
methyl 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 152819284
tert-butyl N-[2-[[4-(hydroxymethyl)phenyl]methoxy]ethyl]carbamate
CID 172597356
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467097
tert-butyl N-(3-quinolin-6-ylprop-2-ynyl)carbamate
CID 11687791
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
tert-butyl N-(4-aminobutyl)carbamate;2-[4-(hydroxymethyl)phenoxy]acetic acid
CID 135207377
methyl 2-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66599860
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate (CID 121231499) is tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#Cc1ccc(CO)cc1.
What is the InChIKey of tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate?
The InChIKey is OKMYFUIVJSTUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-10-4-5-12-6-8-13(11-17)9-7-12/h6-9,17H,10-11H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate has a molecular weight of 261.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 121231499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).