tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate

C12H25N3O2 — CID 107242227

IUPACtert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate
SMILESCN(CCCNC1CNC1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H25N3O2/c1-12(2,3)17-11(16)15(4)7-5-6-14-10-8-13-9-10/h10,13-14H,5-9H2,1-4H3
InChIKeyCXGBVVGTJZJXBV-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.80
Rot. Bonds5

About tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate

tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate (PubChem CID 107242227) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate
PubChem CID107242227
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Nametert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate
SMILESCN(CCCNC1CNC1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H25N3O2/c1-12(2,3)17-11(16)15(4)7-5-6-14-10-8-13-9-10/h10,13-14H,5-9H2,1-4H3
InChIKeyCXGBVVGTJZJXBV-UHFFFAOYSA-N
XLogP0.80
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[3-[(4-methylcyclohexyl)amino]propyl]carbamate
CID 103699070
tert-butyl N-methyl-N-[2-(pyrrolidin-3-ylamino)ethyl]carbamate
CID 107245215
tert-butyl N-[3-[(1-ethylpiperidin-4-yl)amino]propyl]-N-methylcarbamate
CID 103781266
tert-butyl N-methyl-N-[3-[(3-methylcyclopentyl)amino]propyl]carbamate
CID 103699060
tert-butyl N-methyl-N-[3-(spiro[4.5]decan-8-ylamino)propyl]carbamate
CID 107242237
tert-butyl N-[3-[(1,2-dimethylpiperidin-4-yl)amino]propyl]-N-methylcarbamate
CID 103781210
tert-butyl N-[2-(azetidin-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257285
ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate
CID 113352339
tert-butyl N-[3-[(3-methoxycyclohexyl)amino]propyl]-N-methylcarbamate
CID 107242031
tert-butyl N-[2-(azetidin-3-ylamino)ethyl]carbamate
CID 107241432
tert-butyl N-methyl-N-[2-[(4-methylcyclohexyl)amino]ethyl]carbamate
CID 103698952
tert-butyl N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)propyl]-N-methylcarbamate
CID 107242029

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate (CID 107242227) is tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate is CN(CCCNC1CNC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate?
The InChIKey is CXGBVVGTJZJXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-12(2,3)17-11(16)15(4)7-5-6-14-10-8-13-9-10/h10,13-14H,5-9H2,1-4H3.
What are the key properties of tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate?
tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate has a molecular weight of 243.35 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(azetidin-3-ylamino)propyl]-N-methylcarbamate is sourced from PubChem (CID 107242227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).