tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate

C12H21NO3 — CID 154703134

IUPACtert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC([C@@H](O)C2CC2)C1
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-6-9(7-13)10(14)8-4-5-8/h8-10,14H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyBLEYXCCRRMRWEQ-JTQLQIEISA-N
MW227.30 g/mol
LogP1.62
Rot. Bonds2

About tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate

tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate (PubChem CID 154703134) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate
PubChem CID154703134
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC([C@@H](O)C2CC2)C1
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-6-9(7-13)10(14)8-4-5-8/h8-10,14H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyBLEYXCCRRMRWEQ-JTQLQIEISA-N
XLogP1.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[hydroxy(piperidin-4-yl)methyl]azetidine-1-carboxylate
CID 155895775
tert-butyl (1S,5R)-6-[cyclopropyl(hydroxy)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175855267
tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892173
2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 58520870
tert-butyl 3-(3-hydroxybutan-2-yl)azetidine-1-carboxylate
CID 135396451
tert-butyl 3-(1-chloroethyl)azetidine-1-carboxylate
CID 71633200
tert-butyl 3-[(1R)-1-aminoethyl]azetidine-1-carboxylate
CID 86332880
tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate
CID 135392721
tert-butyl 3-[(R)-amino(cyclobutyl)methyl]azetidine-1-carboxylate
CID 124665922
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
(2S)-2-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 124573048

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate (CID 154703134) is tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC([C@@H](O)C2CC2)C1.
What is the InChIKey of tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate?
The InChIKey is BLEYXCCRRMRWEQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-6-9(7-13)10(14)8-4-5-8/h8-10,14H,4-7H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 154703134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).