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

C19H25NO5 — CID 165367597

IUPACbenzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C2(O)CN(C(=O)OCc3ccccc3)C2)CC1
InChIInChI=1S/C19H25NO5/c1-17(2,3)25-15(21)18(9-10-18)19(23)12-20(13-19)16(22)24-11-14-7-5-4-6-8-14/h4-8,23H,9-13H2,1-3H3
InChIKeyGLELEDPKRMCOCY-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.49
Rot. Bonds4

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

benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate (PubChem CID 165367597) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate
PubChem CID165367597
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namebenzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(C2(O)CN(C(=O)OCc3ccccc3)C2)CC1
InChIInChI=1S/C19H25NO5/c1-17(2,3)25-15(21)18(9-10-18)19(23)12-20(13-19)16(22)24-11-14-7-5-4-6-8-14/h4-8,23H,9-13H2,1-3H3
InChIKeyGLELEDPKRMCOCY-UHFFFAOYSA-N
XLogP2.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 155893237
2-O-benzyl 5-O-tert-butyl 3a-O-ethyl (3aS,6aS)-6a-phenyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate
CID 71305274
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
benzyl 3-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]azetidine-1-carboxylate
CID 170985624
1-O-benzyl 2-O-tert-butyl (2S)-2-phenylazetidine-1,2-dicarboxylate
CID 102450733
1-O-benzyl 2-O-tert-butyl (2R)-2-phenylazetidine-1,2-dicarboxylate
CID 102450732
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71081748
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate (CID 165367597) is benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)C1(C2(O)CN(C(=O)OCc3ccccc3)C2)CC1.
What is the InChIKey of benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate?
The InChIKey is GLELEDPKRMCOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-17(2,3)25-15(21)18(9-10-18)19(23)12-20(13-19)16(22)24-11-14-7-5-4-6-8-14/h4-8,23H,9-13H2,1-3H3.
What are the key properties of benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate?
benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate is sourced from PubChem (CID 165367597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).