benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate

C18H19NO3 — CID 175272837

IUPACbenzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C18H19NO3/c1-2-7-17(15-10-6-11-16(20)12-15)19-18(21)22-13-14-8-4-3-5-9-14/h2-6,8-12,17,20H,1,7,13H2,(H,19,21)/t17-/m0/s1
InChIKeyIEHATODMYFKBAT-KRWDZBQOSA-N
MW297.35 g/mol
LogP3.94
Rot. Bonds6

About benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate

benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate (PubChem CID 175272837) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate
PubChem CID175272837
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namebenzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)c1cccc(O)c1
InChIInChI=1S/C18H19NO3/c1-2-7-17(15-10-6-11-16(20)12-15)19-18(21)22-13-14-8-4-3-5-9-14/h2-6,8-12,17,20H,1,7,13H2,(H,19,21)/t17-/m0/s1
InChIKeyIEHATODMYFKBAT-KRWDZBQOSA-N
XLogP3.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate
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benzyl N-pent-4-en-2-ylcarbamate
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3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
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benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
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(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
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benzyl N-(1-phenylhex-5-en-3-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate (CID 175272837) is benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate is C=CC[C@H](NC(=O)OCc1ccccc1)c1cccc(O)c1.
What is the InChIKey of benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate?
The InChIKey is IEHATODMYFKBAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-7-17(15-10-6-11-16(20)12-15)19-18(21)22-13-14-8-4-3-5-9-14/h2-6,8-12,17,20H,1,7,13H2,(H,19,21)/t17-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate?
benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate has a molecular weight of 297.35 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 175272837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).