tert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate

C14H28N2O3 — CID 97174990

IUPACtert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate
SMILESCC(C)N[C@H](CCO)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H28N2O3/c1-10(2)15-12(6-7-17)11-8-16(9-11)13(18)19-14(3,4)5/h10-12,15,17H,6-9H2,1-5H3/t12-/m1/s1
InChIKeyXKBFSLXVCDJGON-GFCCVEGCSA-N
MW272.39 g/mol
LogP1.60
Rot. Bonds5

About tert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate

tert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate (PubChem CID 97174990) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is tert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate
PubChem CID97174990
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Nametert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate
SMILESCC(C)N[C@H](CCO)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H28N2O3/c1-10(2)15-12(6-7-17)11-8-16(9-11)13(18)19-14(3,4)5/h10-12,15,17H,6-9H2,1-5H3/t12-/m1/s1
InChIKeyXKBFSLXVCDJGON-GFCCVEGCSA-N
XLogP1.60
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(1R)-1-(propan-2-ylamino)ethyl]azetidine-1-carboxylate
CID 97174928
tert-butyl (3R)-3-[(1R)-3-hydroxy-1-(methylamino)propyl]piperidine-1-carboxylate
CID 97167731
tert-butyl (2R)-2-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]piperidine-1-carboxylate
CID 97174956
tert-butyl 3-(1-chloroethyl)azetidine-1-carboxylate
CID 71633200
tert-butyl 3-[(1R)-1-aminoethyl]azetidine-1-carboxylate
CID 86332880
tert-butyl 3-[1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 55212997
tert-butyl 3-[(1R)-1-amino-2-methoxy-2-oxoethyl]azetidine-1-carboxylate
CID 124585912
tert-butyl 3-(1-amino-2-hydroxyethyl)azetidine-1-carboxylate
CID 83910033
tert-butyl 3-(3-hydroxybutan-2-yl)azetidine-1-carboxylate
CID 135396451
tert-butyl 3-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 65312713
tert-butyl 3-[(1S)-1-(tert-butylsulfinylamino)propyl]azetidine-1-carboxylate
CID 137370714
tert-butyl 3-[(2R)-1-ethoxy-1-oxopropan-2-yl]azetidine-1-carboxylate
CID 97300225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate (CID 97174990) is tert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate is CC(C)N[C@H](CCO)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate?
The InChIKey is XKBFSLXVCDJGON-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-10(2)15-12(6-7-17)11-8-16(9-11)13(18)19-14(3,4)5/h10-12,15,17H,6-9H2,1-5H3/t12-/m1/s1.
What are the key properties of tert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate?
tert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate has a molecular weight of 272.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1R)-3-hydroxy-1-(propan-2-ylamino)propyl]azetidine-1-carboxylate is sourced from PubChem (CID 97174990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).