tert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate

C13H25NO3 — CID 12034962

IUPACtert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate
SMILESC=C(CCCC)[C@@H](O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-6-7-8-10(2)11(15)9-14-12(16)17-13(3,4)5/h11,15H,2,6-9H2,1,3-5H3,(H,14,16)/t11-/m0/s1
InChIKeyPNJRIRPVULCRKM-NSHDSACASA-N
MW243.35 g/mol
LogP2.62
Rot. Bonds6

About tert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate

tert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate (PubChem CID 12034962) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate
PubChem CID12034962
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate
SMILESC=C(CCCC)[C@@H](O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-6-7-8-10(2)11(15)9-14-12(16)17-13(3,4)5/h11,15H,2,6-9H2,1,3-5H3,(H,14,16)/t11-/m0/s1
InChIKeyPNJRIRPVULCRKM-NSHDSACASA-N
XLogP2.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.62
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-(2-hydroxyhexyl)carbamate
CID 130004068
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;2-methylprop-2-enoic acid
CID 158486538
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 102076905
tert-butyl N-[2-(butylamino)hexyl]carbamate
CID 107256535
tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
CID 155160397
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[(2R)-2-ethyl-3-hydroxypentyl]carbamate
CID 91490208
tert-butyl N-(2-hydroxy-3-oxopropyl)carbamate;methoxymethane
CID 142468263
O-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] hexadecanethioate
CID 87831637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate (CID 12034962) is tert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate is C=C(CCCC)[C@@H](O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate?
The InChIKey is PNJRIRPVULCRKM-NSHDSACASA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-7-8-10(2)11(15)9-14-12(16)17-13(3,4)5/h11,15H,2,6-9H2,1,3-5H3,(H,14,16)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate?
tert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate has a molecular weight of 243.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-hydroxy-3-methylideneheptyl]carbamate is sourced from PubChem (CID 12034962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).