tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate

C13H25NO3 — CID 10490440

IUPACtert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate
SMILESC=C[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-7-11(15)10(8-9(2)3)14-12(16)17-13(4,5)6/h7,9-11,15H,1,8H2,2-6H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyHFORXYBQJVPDTQ-QWRGUYRKSA-N
MW243.35 g/mol
LogP2.47
Rot. Bonds5

About tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate

tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate (PubChem CID 10490440) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate
PubChem CID10490440
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate
SMILESC=C[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-7-11(15)10(8-9(2)3)14-12(16)17-13(4,5)6/h7,9-11,15H,1,8H2,2-6H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyHFORXYBQJVPDTQ-QWRGUYRKSA-N
XLogP2.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate (CID 10490440) is tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate is C=C[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate?
The InChIKey is HFORXYBQJVPDTQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H25NO3/c1-7-11(15)10(8-9(2)3)14-12(16)17-13(4,5)6/h7,9-11,15H,1,8H2,2-6H3,(H,14,16)/t10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate?
tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate has a molecular weight of 243.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate is sourced from PubChem (CID 10490440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).