benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate

C18H21NO4 — CID 101435911

IUPACbenzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate
SMILESCC(O)COCc1cccc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H21NO4/c1-14(20)11-22-12-16-8-5-9-17(10-16)19-18(21)23-13-15-6-3-2-4-7-15/h2-10,14,20H,11-13H2,1H3,(H,19,21)
InChIKeyNRWVFBAJBRGNOS-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.33
Rot. Bonds7

About benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate

benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate (PubChem CID 101435911) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate
PubChem CID101435911
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namebenzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate
SMILESCC(O)COCc1cccc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H21NO4/c1-14(20)11-22-12-16-8-5-9-17(10-16)19-18(21)23-13-15-6-3-2-4-7-15/h2-10,14,20H,11-13H2,1H3,(H,19,21)
InChIKeyNRWVFBAJBRGNOS-UHFFFAOYSA-N
XLogP3.33
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[3-[[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]methyl]phenyl]acetamide
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[3-(2-methylpropanoylamino)phenyl]methyl 2-methylpropanoate
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[3-(methylcarbamoylamino)phenyl]methyl N-methylcarbamate
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N-[3-(ethoxymethyl)phenyl]-2-hydroxy-2-phenylacetamide
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CID 141445074

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate?
The IUPAC name of benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate (CID 101435911) is benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate is CC(O)COCc1cccc(NC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate?
The InChIKey is NRWVFBAJBRGNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-14(20)11-22-12-16-8-5-9-17(10-16)19-18(21)23-13-15-6-3-2-4-7-15/h2-10,14,20H,11-13H2,1H3,(H,19,21).
What are the key properties of benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate?
benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate has a molecular weight of 315.37 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-hydroxypropoxymethyl)phenyl]carbamate is sourced from PubChem (CID 101435911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).