tert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate

C14H24N2O2 — CID 165466796

IUPACtert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC23CC(N)(C2)C3)C1
InChIInChI=1S/C14H24N2O2/c1-12(2,3)18-11(17)16-5-10(6-16)4-13-7-14(15,8-13)9-13/h10H,4-9,15H2,1-3H3
InChIKeyKHRMYXOTSNBENV-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.12
Rot. Bonds2

About tert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate (PubChem CID 165466796) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate
PubChem CID165466796
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC23CC(N)(C2)C3)C1
InChIInChI=1S/C14H24N2O2/c1-12(2,3)18-11(17)16-5-10(6-16)4-13-7-14(15,8-13)9-13/h10H,4-9,15H2,1-3H3
InChIKeyKHRMYXOTSNBENV-UHFFFAOYSA-N
XLogP2.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl 3-[[1-(methylamino)cyclopropyl]methyl]azetidine-1-carboxylate
CID 84702067
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
tert-butyl 3-[(1-aminocyclopentyl)methyl]pyrrolidine-1-carboxylate
CID 115071799
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3R,5S)-3-amino-5-methylpiperidine-1-carboxylate
CID 67986310
tert-butyl 3-amino-5-hydroxypiperidine-1-carboxylate
CID 83680140
tert-butyl 3-(isocyanomethyl)azetidine-1-carboxylate
CID 83484764
tert-butyl (3S,5S)-3-amino-5-hydroxypiperidine-1-carboxylate
CID 124510092
tert-butyl (3S,5R)-3-amino-5-methylpiperidine-1-carboxylate
CID 118796258

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate (CID 165466796) is tert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC23CC(N)(C2)C3)C1.
What is the InChIKey of tert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate?
The InChIKey is KHRMYXOTSNBENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-12(2,3)18-11(17)16-5-10(6-16)4-13-7-14(15,8-13)9-13/h10H,4-9,15H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-amino-1-bicyclo[1.1.1]pentanyl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 165466796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).