butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate

C10H19NO6 — CID 7614508

IUPACbutyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19NO6/c1-2-3-4-16-10(15)11-9-8(14)7(13)6(12)5-17-9/h6-9,12-14H,2-5H2,1H3,(H,11,15)/t6-,7-,8+,9-/m1/s1
InChIKeyPCDJAYLKJOBLGH-LURQLKTLSA-N
MW249.26 g/mol
LogP-1.05
Rot. Bonds4

About butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate

butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate (PubChem CID 7614508) has the molecular formula C10H19NO6 and a molecular weight of 249.26 g/mol. Its IUPAC name is butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate
PubChem CID7614508
Molecular FormulaC10H19NO6
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Namebutyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate
SMILESCCCCOC(=O)N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19NO6/c1-2-3-4-16-10(15)11-9-8(14)7(13)6(12)5-17-9/h6-9,12-14H,2-5H2,1H3,(H,11,15)/t6-,7-,8+,9-/m1/s1
InChIKeyPCDJAYLKJOBLGH-LURQLKTLSA-N
XLogP-1.05
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate?
The IUPAC name of butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate (CID 7614508) is butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate.
What is the SMILES notation for butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate?
The canonical SMILES for butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate is CCCCOC(=O)N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate?
The InChIKey is PCDJAYLKJOBLGH-LURQLKTLSA-N. The full InChI is InChI=1S/C10H19NO6/c1-2-3-4-16-10(15)11-9-8(14)7(13)6(12)5-17-9/h6-9,12-14H,2-5H2,1H3,(H,11,15)/t6-,7-,8+,9-/m1/s1.
What are the key properties of butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate?
butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate has a molecular weight of 249.26 g/mol, XLogP of -1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]carbamate is sourced from PubChem (CID 7614508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).