tert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate

C16H28N2O4 — CID 142434776

IUPACtert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate
SMILESCN(CC1CCCCO1)C(=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)18-9-12(10-18)14(19)17(4)11-13-7-5-6-8-21-13/h12-13H,5-11H2,1-4H3
InChIKeyICGJCCYYTTUTOT-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.88
Rot. Bonds3

About tert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate

tert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate (PubChem CID 142434776) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate
PubChem CID142434776
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nametert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate
SMILESCN(CC1CCCCO1)C(=O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)18-9-12(10-18)14(19)17(4)11-13-7-5-6-8-21-13/h12-13H,5-11H2,1-4H3
InChIKeyICGJCCYYTTUTOT-UHFFFAOYSA-N
XLogP1.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-(oxan-2-ylmethyl)cyclopropanecarboxamide
CID 61150958
tert-butyl N-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbamate
CID 66626438
trans-(1R,2R)-N-methyl-N-[[(2S)-oxan-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 98787224
tert-butyl 6-(oxolan-2-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238502
3-amino-N,4-dimethyl-N-(oxan-2-ylmethyl)cyclohexane-1-carboxamide
CID 62781110
(3S)-1-[methyl(oxan-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
CID 81126391
N-methyl-N-(oxan-2-ylmethyl)-6-oxopiperidine-3-carboxamide
CID 113226309
tert-butyl 3-(oxan-2-ylmethoxyimino)azetidine-1-carboxylate
CID 142435503
3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid
CID 146314533
tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate
CID 126847601
tert-butyl 4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 41242425
tert-butyl 4-oxo-3-[2-(oxolan-2-yl)ethyl]piperidine-1-carboxylate
CID 114451455

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate (CID 142434776) is tert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate is CN(CC1CCCCO1)C(=O)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate?
The InChIKey is ICGJCCYYTTUTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)18-9-12(10-18)14(19)17(4)11-13-7-5-6-8-21-13/h12-13H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate?
tert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 142434776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).