tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate

C12H23NO3 — CID 10489591

IUPACtert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate
SMILESCC/C=C/C[C@@H](O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-5-6-7-8-10(14)9-13-11(15)16-12(2,3)4/h6-7,10,14H,5,8-9H2,1-4H3,(H,13,15)/b7-6+/t10-/m1/s1
InChIKeyMZTBHFWOZHJKFF-VQCYPWCPSA-N
MW229.32 g/mol
LogP2.23
Rot. Bonds5

About tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate

tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate (PubChem CID 10489591) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate
PubChem CID10489591
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate
SMILESCC/C=C/C[C@@H](O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-5-6-7-8-10(14)9-13-11(15)16-12(2,3)4/h6-7,10,14H,5,8-9H2,1-4H3,(H,13,15)/b7-6+/t10-/m1/s1
InChIKeyMZTBHFWOZHJKFF-VQCYPWCPSA-N
XLogP2.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.23
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

tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
tert-butyl N-[(2S)-4-amino-2-hydroxy-4-oxobutyl]carbamate
CID 130640432
tert-butyl N-[3-(tert-butylamino)-2-hydroxypropyl]carbamate
CID 84705743
tert-butyl N-[(2R)-3-cyclopropyl-2-hydroxypropyl]carbamate
CID 167726889
tert-butyl N-(2-hydroxy-4-iodobutyl)carbamate
CID 91667088
tert-butyl N-[(Z)-1-methoxyhex-3-enyl]carbamate
CID 163751900
tert-butyl N-(5-amino-2-hydroxy-7-oxoheptyl)carbamate
CID 143475336
tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid
CID 158486538
tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
CID 155160397
tert-butyl N-(2-hydroxy-3-oxopropyl)carbamate;methoxymethane
CID 142468263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate (CID 10489591) is tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate is CC/C=C/C[C@@H](O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate?
The InChIKey is MZTBHFWOZHJKFF-VQCYPWCPSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-6-7-8-10(14)9-13-11(15)16-12(2,3)4/h6-7,10,14H,5,8-9H2,1-4H3,(H,13,15)/b7-6+/t10-/m1/s1.
What are the key properties of tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate?
tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2R)-2-hydroxyhept-4-enyl]carbamate is sourced from PubChem (CID 10489591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).