tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate

C12H23NO5 — CID 86670891

IUPACtert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
SMILESC=C[C@@H](OCOC)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5/c1-6-10(17-8-16-5)9(7-14)13-11(15)18-12(2,3)4/h6,9-10,14H,1,7-8H2,2-5H3,(H,13,15)/t9-,10+/m0/s1
InChIKeyNCVXREWZTNCAEI-VHSXEESVSA-N
MW261.32 g/mol
LogP1.05
Rot. Bonds7

About tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate (PubChem CID 86670891) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
PubChem CID86670891
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Nametert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate
SMILESC=C[C@@H](OCOC)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5/c1-6-10(17-8-16-5)9(7-14)13-11(15)18-12(2,3)4/h6,9-10,14H,1,7-8H2,2-5H3,(H,13,15)/t9-,10+/m0/s1
InChIKeyNCVXREWZTNCAEI-VHSXEESVSA-N
XLogP1.05
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate (CID 86670891) is tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate is C=C[C@@H](OCOC)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate?
The InChIKey is NCVXREWZTNCAEI-VHSXEESVSA-N. The full InChI is InChI=1S/C12H23NO5/c1-6-10(17-8-16-5)9(7-14)13-11(15)18-12(2,3)4/h6,9-10,14H,1,7-8H2,2-5H3,(H,13,15)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate has a molecular weight of 261.32 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-hydroxy-3-(methoxymethoxy)pent-4-en-2-yl]carbamate is sourced from PubChem (CID 86670891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).