tert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate

C14H25NO4 — CID 44549440

IUPACtert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate
SMILESCN(CCC1=CCC[C@H](O)[C@@H]1O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15(4)9-8-10-6-5-7-11(16)12(10)17/h6,11-12,16-17H,5,7-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyZYZQHZOOMDJENA-NWDGAFQWSA-N
MW271.36 g/mol
LogP1.69
Rot. Bonds3

About tert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate (PubChem CID 44549440) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate
PubChem CID44549440
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate
SMILESCN(CCC1=CCC[C@H](O)[C@@H]1O)C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15(4)9-8-10-6-5-7-11(16)12(10)17/h6,11-12,16-17H,5,7-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyZYZQHZOOMDJENA-NWDGAFQWSA-N
XLogP1.69
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate (CID 44549440) is tert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate is CN(CCC1=CCC[C@H](O)[C@@H]1O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate?
The InChIKey is ZYZQHZOOMDJENA-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15(4)9-8-10-6-5-7-11(16)12(10)17/h6,11-12,16-17H,5,7-9H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate has a molecular weight of 271.36 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 44549440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).