tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate

C16H23NO4 — CID 101489107

IUPACtert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate
SMILESC=C[C@@H](CO)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-5-14(11-18)17(15(19)21-16(2,3)4)20-12-13-9-7-6-8-10-13/h5-10,14,18H,1,11-12H2,2-4H3/t14-/m0/s1
InChIKeyWKJWJPMUUZIOED-AWEZNQCLSA-N
MW293.36 g/mol
LogP2.90
Rot. Bonds6

About tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate

tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate (PubChem CID 101489107) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate
PubChem CID101489107
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate
SMILESC=C[C@@H](CO)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-5-14(11-18)17(15(19)21-16(2,3)4)20-12-13-9-7-6-8-10-13/h5-10,14,18H,1,11-12H2,2-4H3/t14-/m0/s1
InChIKeyWKJWJPMUUZIOED-AWEZNQCLSA-N
XLogP2.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate
CID 102479343
methyl (2R,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypent-4-enoate
CID 50900626
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 101429847
tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate
CID 102479340
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436
tert-butyl N-amino-N-[(4R)-4-methyl-5-phenylmethoxypent-1-en-3-yl]carbamate
CID 44607944
tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 130647619
4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid
CID 175353502
methyl (2S)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-1-phenylmethoxybut-3-en-2-yl]sulfamoyl]amino]butanoate
CID 101262201
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
CID 71317665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate (CID 101489107) is tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate is C=C[C@@H](CO)N(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate?
The InChIKey is WKJWJPMUUZIOED-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-14(11-18)17(15(19)21-16(2,3)4)20-12-13-9-7-6-8-10-13/h5-10,14,18H,1,11-12H2,2-4H3/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate?
tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate has a molecular weight of 293.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate is sourced from PubChem (CID 101489107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).