methyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate

C11H20N4O3 — CID 66189126

IUPACmethyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate
SMILESCOC(=O)C(NCCCN=[N+]=[N-])C1CCCOC1
InChIInChI=1S/C11H20N4O3/c1-17-11(16)10(9-4-2-7-18-8-9)13-5-3-6-14-15-12/h9-10,13H,2-8H2,1H3
InChIKeyLBTCMWUAWQWDGU-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.24
Rot. Bonds7

About methyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate

methyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate (PubChem CID 66189126) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is methyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate
PubChem CID66189126
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Namemethyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate
SMILESCOC(=O)C(NCCCN=[N+]=[N-])C1CCCOC1
InChIInChI=1S/C11H20N4O3/c1-17-11(16)10(9-4-2-7-18-8-9)13-5-3-6-14-15-12/h9-10,13H,2-8H2,1H3
InChIKeyLBTCMWUAWQWDGU-UHFFFAOYSA-N
XLogP1.24
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-(diethylamino)ethylamino]-2-(oxan-3-yl)acetate
CID 63742191
methyl 2-(3-azidopropylamino)-2-(5-methyloxolan-2-yl)acetate
CID 82837840
ethyl 2-(ethylamino)-2-(oxan-3-yl)acetate
CID 63740064
(2S)-2-(methoxymethylamino)-2-[(3R)-oxan-3-yl]acetic acid
CID 126599456
2-(3-azidopropylamino)-2-(5-methyloxolan-2-yl)acetic acid
CID 82837839
methyl 2-(3-azidopropylamino)-3-methylbut-3-enoate
CID 114784717
ethyl 2-(methylamino)-2-(oxan-3-yl)acetate
CID 63740066
2-(2-azidoethylamino)-2-(oxolan-2-yl)acetamide
CID 82838011
methyl 2-cyclopropyl-2-(4-hydroxybutylamino)acetate
CID 106842801
methyl 2-cyclopropyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]acetate
CID 103096980
(2R)-2-(methoxycarbonylamino)-2-(oxan-3-yl)acetic acid
CID 67007770
ethyl 3-(oxan-3-yl)-3-(propylamino)propanoate
CID 65236041

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate?
The IUPAC name of methyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate (CID 66189126) is methyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate.
What is the SMILES notation for methyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate?
The canonical SMILES for methyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate is COC(=O)C(NCCCN=[N+]=[N-])C1CCCOC1.
What is the InChIKey of methyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate?
The InChIKey is LBTCMWUAWQWDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-17-11(16)10(9-4-2-7-18-8-9)13-5-3-6-14-15-12/h9-10,13H,2-8H2,1H3.
What are the key properties of methyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate?
methyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate has a molecular weight of 256.31 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-azidopropylamino)-2-(oxan-3-yl)acetate is sourced from PubChem (CID 66189126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).