tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate

C25H37NO6 — CID 123611106

IUPACtert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate
SMILESCOC(=O)C(C)C(c1ccc(C)c(OC(CO)C2CN(C(=O)OC(C)(C)C)C2)c1)C1CC1
InChIInChI=1S/C25H37NO6/c1-15-7-8-18(22(17-9-10-17)16(2)23(28)30-6)11-20(15)31-21(14-27)19-12-26(13-19)24(29)32-25(3,4)5/h7-8,11,16-17,19,21-22,27H,9-10,12-14H2,1-6H3
InChIKeyXCOMJGZMVPBFLL-UHFFFAOYSA-N
MW447.57 g/mol
LogP3.90
Rot. Bonds8

About tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate

tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate (PubChem CID 123611106) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate
PubChem CID123611106
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Nametert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate
SMILESCOC(=O)C(C)C(c1ccc(C)c(OC(CO)C2CN(C(=O)OC(C)(C)C)C2)c1)C1CC1
InChIInChI=1S/C25H37NO6/c1-15-7-8-18(22(17-9-10-17)16(2)23(28)30-6)11-20(15)31-21(14-27)19-12-26(13-19)24(29)32-25(3,4)5/h7-8,11,16-17,19,21-22,27H,9-10,12-14H2,1-6H3
InChIKeyXCOMJGZMVPBFLL-UHFFFAOYSA-N
XLogP3.90
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate
CID 130274876
tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166658890
tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
CID 162625061
methyl (2S,3R)-3-cyclopropyl-3-[4-iodo-3-[1-(2,4,5-trimethylphenyl)propoxy]phenyl]-2-methylpropanoate
CID 118638063
tert-butyl 3-[(1R)-1-amino-2-methoxy-2-oxoethyl]azetidine-1-carboxylate
CID 124585912
CID 146225264
CID 146225264
tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166658898
tert-butyl 3-[1-(4-propan-2-yloxyphenyl)ethylamino]azetidine-1-carboxylate
CID 113231793
methyl (3R)-3-cyclopropyl-2-methyl-3-phenylpropanoate
CID 146351173
tert-butyl 3-(1-amino-2-hydroxyethyl)azetidine-1-carboxylate
CID 83910033
tert-butyl 3-[1-(3,4-dimethylphenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239352
tert-butyl 3-[[(1R)-2-hydroxy-1-phenylethyl]amino]azetidine-1-carboxylate
CID 102672525

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate (CID 123611106) is tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate is COC(=O)C(C)C(c1ccc(C)c(OC(CO)C2CN(C(=O)OC(C)(C)C)C2)c1)C1CC1.
What is the InChIKey of tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate?
The InChIKey is XCOMJGZMVPBFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO6/c1-15-7-8-18(22(17-9-10-17)16(2)23(28)30-6)11-20(15)31-21(14-27)19-12-26(13-19)24(29)32-25(3,4)5/h7-8,11,16-17,19,21-22,27H,9-10,12-14H2,1-6H3.
What are the key properties of tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate?
tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate has a molecular weight of 447.57 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate is sourced from PubChem (CID 123611106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).