benzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate

C22H31NO5 — CID 68784107

IUPACbenzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(CC2CN(C(=O)OCc3ccccc3)C2)CCCC1O
InChIInChI=1S/C22H31NO5/c1-21(2,3)28-19(25)22(11-7-10-18(22)24)12-17-13-23(14-17)20(26)27-15-16-8-5-4-6-9-16/h4-6,8-9,17-18,24H,7,10-15H2,1-3H3
InChIKeySSSPKXIJWHEISA-UHFFFAOYSA-N
MW389.49 g/mol
LogP3.52
Rot. Bonds5

About benzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate

benzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate (PubChem CID 68784107) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is benzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate
PubChem CID68784107
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Namebenzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(CC2CN(C(=O)OCc3ccccc3)C2)CCCC1O
InChIInChI=1S/C22H31NO5/c1-21(2,3)28-19(25)22(11-7-10-18(22)24)12-17-13-23(14-17)20(26)27-15-16-8-5-4-6-9-16/h4-6,8-9,17-18,24H,7,10-15H2,1-3H3
InChIKeySSSPKXIJWHEISA-UHFFFAOYSA-N
XLogP3.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
benzyl 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 67183663
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 154462312
benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate
CID 165367597
benzyl 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 158771336
benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate
CID 156538201
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
tert-butyl (3S,4S)-3-fluoro-4-[(1-phenylmethoxycarbonylazetidin-3-yl)methoxy]piperidine-1-carboxylate
CID 169121043
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 3-[2-hydroxy-2-[(2-methylpropan-2-yl)oxy]ethyl]azetidine-1-carboxylate
CID 177342463

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate (CID 68784107) is benzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)C1(CC2CN(C(=O)OCc3ccccc3)C2)CCCC1O.
What is the InChIKey of benzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate?
The InChIKey is SSSPKXIJWHEISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-21(2,3)28-19(25)22(11-7-10-18(22)24)12-17-13-23(14-17)20(26)27-15-16-8-5-4-6-9-16/h4-6,8-9,17-18,24H,7,10-15H2,1-3H3.
What are the key properties of benzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate?
benzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate has a molecular weight of 389.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 68784107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).