prop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate

C12H15NO3 — CID 70301586

IUPACprop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate
SMILESC=C(C)OC(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C12H15NO3/c1-9(2)16-12(15)13-7-10-3-5-11(8-14)6-4-10/h3-6,14H,1,7-8H2,2H3,(H,13,15)
InChIKeyFHOQQPOHWWBBKR-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.94
Rot. Bonds4

About prop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate

prop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate (PubChem CID 70301586) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is prop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate
PubChem CID70301586
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameprop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate
SMILESC=C(C)OC(=O)NCc1ccc(CO)cc1
InChIInChI=1S/C12H15NO3/c1-9(2)16-12(15)13-7-10-3-5-11(8-14)6-4-10/h3-6,14H,1,7-8H2,2H3,(H,13,15)
InChIKeyFHOQQPOHWWBBKR-UHFFFAOYSA-N
XLogP1.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[4-(hydroxymethyl)phenyl] N-[(4-methylphenyl)methyl]carbamate
CID 21130773
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[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate (CID 70301586) is prop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate is C=C(C)OC(=O)NCc1ccc(CO)cc1.
What is the InChIKey of prop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate?
The InChIKey is FHOQQPOHWWBBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(2)16-12(15)13-7-10-3-5-11(8-14)6-4-10/h3-6,14H,1,7-8H2,2H3,(H,13,15).
What are the key properties of prop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate?
prop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate has a molecular weight of 221.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 70301586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).