tert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate

C18H27NO3 — CID 102483418

IUPACtert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate
SMILESCc1ccc(/C=C/[C@H](C)O)c(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27NO3/c1-13-6-8-15(9-7-14(2)20)16(12-13)10-11-19-17(21)22-18(3,4)5/h6-9,12,14,20H,10-11H2,1-5H3,(H,19,21)/b9-7+/t14-/m0/s1
InChIKeyUMTCNCKVMVAQJW-KGXGESDWSA-N
MW305.42 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate

tert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate (PubChem CID 102483418) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate
PubChem CID102483418
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate
SMILESCc1ccc(/C=C/[C@H](C)O)c(CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27NO3/c1-13-6-8-15(9-7-14(2)20)16(12-13)10-11-19-17(21)22-18(3,4)5/h6-9,12,14,20H,10-11H2,1-5H3,(H,19,21)/b9-7+/t14-/m0/s1
InChIKeyUMTCNCKVMVAQJW-KGXGESDWSA-N
XLogP3.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(2,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
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tert-butyl N-[2-[(2,4-dimethylphenyl)methylamino]propyl]carbamate
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tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[2-[2-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 141182923
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
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tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
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tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate (CID 102483418) is tert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate is Cc1ccc(/C=C/[C@H](C)O)c(CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate?
The InChIKey is UMTCNCKVMVAQJW-KGXGESDWSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13-6-8-15(9-7-14(2)20)16(12-13)10-11-19-17(21)22-18(3,4)5/h6-9,12,14,20H,10-11H2,1-5H3,(H,19,21)/b9-7+/t14-/m0/s1.
What are the key properties of tert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate?
tert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate has a molecular weight of 305.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(E,3S)-3-hydroxybut-1-enyl]-5-methylphenyl]ethyl]carbamate is sourced from PubChem (CID 102483418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).