tert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate

C15H28N2O3 — CID 102672364

IUPACtert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCC2CCCC(O)C2)C1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(19)17-9-12(10-17)16-8-11-5-4-6-13(18)7-11/h11-13,16,18H,4-10H2,1-3H3
InChIKeyXGXAYYSZDGMUPN-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.75
Rot. Bonds3

About tert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate

tert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate (PubChem CID 102672364) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate
PubChem CID102672364
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCC2CCCC(O)C2)C1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(19)17-9-12(10-17)16-8-11-5-4-6-13(18)7-11/h11-13,16,18H,4-10H2,1-3H3
InChIKeyXGXAYYSZDGMUPN-UHFFFAOYSA-N
XLogP1.75
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

rac-tert-butyl N-(((1R,3S)-3-hydroxycyclohexyl)methyl)carbamate
CID 165692072
tert-butyl N-[(1S,2R)-4-hydroxy-2-methylcyclohexyl]carbamate
CID 58822271
tert-butyl N-[2-[(4-hydroxycyclohexyl)amino]ethyl]-N-methylcarbamate
CID 68231758
tert-butyl N-[(3-hydroxycyclohexyl)methyl]carbamate
CID 103835869
tert-butyl 3-{[(1S,2S)-2-hydroxycyclohexyl]amino}azetidine-1-carboxylate
CID 126846098
tert-butyl N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]carbamate
CID 163838618
tert-butyl N-(azetidin-3-yl)-N-(4-hydroxycyclohexyl)carbamate
CID 176621863
Tert-butyl 3-[(4-hydroxycyclohexyl)amino]azetidine-1-carboxylate
CID 55203640
Tert-butyl 3-[(2-hydroxycyclohexyl)amino]azetidine-1-carboxylate
CID 63303322
Tert-butyl 3-[(2-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate
CID 64929079
Tert-butyl 3-{[(1-hydroxycyclohexyl)methyl]amino}azetidine-1-carboxylate
CID 65107396
Tert-butyl 3-[(1-hydroxy-3-methylcyclohexyl)methylamino]azetidine-1-carboxylate
CID 65117267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate (CID 102672364) is tert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCC2CCCC(O)C2)C1.
What is the InChIKey of tert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate?
The InChIKey is XGXAYYSZDGMUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-15(2,3)20-14(19)17-9-12(10-17)16-8-11-5-4-6-13(18)7-11/h11-13,16,18H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate?
tert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-hydroxycyclohexyl)methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 102672364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).