amino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate

C11H23N3O4 — CID 157494581

IUPACamino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate
SMILESCC(C)(C)OC=O.CCNC1(C(=O)ON)CNC1
InChIInChI=1S/C6H13N3O2.C5H10O2/c1-2-9-6(3-8-4-6)5(10)11-7;1-5(2,3)7-4-6/h8-9H,2-4,7H2,1H3;4H,1-3H3
InChIKeyBXRDIFNUNYCVSR-UHFFFAOYSA-N
MW261.32 g/mol
LogP-0.69
Rot. Bonds4

About amino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate

amino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate (PubChem CID 157494581) has the molecular formula C11H23N3O4 and a molecular weight of 261.32 g/mol. Its IUPAC name is amino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate.

Molecular Properties

Compound Nameamino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate
PubChem CID157494581
Molecular FormulaC11H23N3O4
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC Nameamino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate
SMILESCC(C)(C)OC=O.CCNC1(C(=O)ON)CNC1
InChIInChI=1S/C6H13N3O2.C5H10O2/c1-2-9-6(3-8-4-6)5(10)11-7;1-5(2,3)7-4-6/h8-9H,2-4,7H2,1H3;4H,1-3H3
InChIKeyBXRDIFNUNYCVSR-UHFFFAOYSA-N
XLogP-0.69
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-(ethylamino)piperidine-3-carboxylate
CID 93046626
tert-butyl formate;carbamic acid;piperazine
CID 174978332
tert-butyl formate;piperazine
CID 159581918
(4-aminopiperidin-4-yl)methanol;tert-butyl formate
CID 174950700
tert-butyl formate;3-methylpyrrolidin-3-amine
CID 174689676
tert-butyl formate;cyclononane
CID 174460222
tert-butyl formate;ethane
CID 175326717
N-(azetidin-3-yl)acetamide;tert-butyl formate
CID 174943271
tert-butyl formate;1,2-dimethoxyethane
CID 174865662
tert-butyl formate;(2S)-2-ethylpiperazine
CID 174740431
acetic acid;tert-butyl formate;3-ethylpiperidin-4-amine
CID 159777318
tert-butyl formate;pentan-3-ylidenehydrazine
CID 174635852

Frequently Asked Questions

What is the IUPAC name of amino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate?
The IUPAC name of amino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate (CID 157494581) is amino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate.
What is the SMILES notation for amino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate?
The canonical SMILES for amino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate is CC(C)(C)OC=O.CCNC1(C(=O)ON)CNC1.
What is the InChIKey of amino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate?
The InChIKey is BXRDIFNUNYCVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2.C5H10O2/c1-2-9-6(3-8-4-6)5(10)11-7;1-5(2,3)7-4-6/h8-9H,2-4,7H2,1H3;4H,1-3H3.
What are the key properties of amino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate?
amino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate has a molecular weight of 261.32 g/mol, XLogP of -0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-(ethylamino)azetidine-3-carboxylate;tert-butyl formate is sourced from PubChem (CID 157494581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).