amino 4-(oxiran-2-yl)butyl carbonate

C7H13NO4 — CID 147727431

IUPACamino 4-(oxiran-2-yl)butyl carbonate
SMILESNOC(=O)OCCCCC1CO1
InChIInChI=1S/C7H13NO4/c8-12-7(9)10-4-2-1-3-6-5-11-6/h6H,1-5,8H2
InChIKeyGXTNQPYXXSGEJG-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.58
Rot. Bonds5

About amino 4-(oxiran-2-yl)butyl carbonate

amino 4-(oxiran-2-yl)butyl carbonate (PubChem CID 147727431) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is amino 4-(oxiran-2-yl)butyl carbonate.

Molecular Properties

Compound Nameamino 4-(oxiran-2-yl)butyl carbonate
PubChem CID147727431
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Nameamino 4-(oxiran-2-yl)butyl carbonate
SMILESNOC(=O)OCCCCC1CO1
InChIInChI=1S/C7H13NO4/c8-12-7(9)10-4-2-1-3-6-5-11-6/h6H,1-5,8H2
InChIKeyGXTNQPYXXSGEJG-UHFFFAOYSA-N
XLogP0.58
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676
2-[4-[2-[2-[4-(oxiran-2-yl)butoxy]ethoxy]ethoxy]butyl]oxirane
CID 177262218
(2R)-2-[14-[(2S)-oxiran-2-yl]tetradecyl]oxirane
CID 92538674
4-(oxiran-2-yl)butyl formate
CID 140743474
ethyl 4-[(2R)-oxiran-2-yl]butanoate
CID 10607030
3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
CID 134393945
5-[(2S)-oxiran-2-yl]pentanoic acid
CID 124512995
4-[6-(oxiran-2-yl)hexoxy]butan-1-amine
CID 165009264
2-[12-(oxiran-2-yl)dodecoxymethyl]oxirane
CID 141065543
[4-[2-(oxiran-2-yl)ethoxy]phenyl] 4-[4-(oxiran-2-yl)butoxy]benzoate
CID 101068364
methyl 6-(oxiran-2-yl)hexanoate
CID 71401806
2-methylidene-8-(oxiran-2-yl)octanamide
CID 135222774

Frequently Asked Questions

What is the IUPAC name of amino 4-(oxiran-2-yl)butyl carbonate?
The IUPAC name of amino 4-(oxiran-2-yl)butyl carbonate (CID 147727431) is amino 4-(oxiran-2-yl)butyl carbonate.
What is the SMILES notation for amino 4-(oxiran-2-yl)butyl carbonate?
The canonical SMILES for amino 4-(oxiran-2-yl)butyl carbonate is NOC(=O)OCCCCC1CO1.
What is the InChIKey of amino 4-(oxiran-2-yl)butyl carbonate?
The InChIKey is GXTNQPYXXSGEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c8-12-7(9)10-4-2-1-3-6-5-11-6/h6H,1-5,8H2.
What are the key properties of amino 4-(oxiran-2-yl)butyl carbonate?
amino 4-(oxiran-2-yl)butyl carbonate has a molecular weight of 175.18 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-(oxiran-2-yl)butyl carbonate is sourced from PubChem (CID 147727431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).