methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate

C25H38N2O4 — CID 166534769

IUPACmethyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(Cc2c(C)cc(C3CN(C(=O)OC(C)(C)C)C3)cc2C)CC1
InChIInChI=1S/C25H38N2O4/c1-17-12-19(20-14-27(15-20)23(29)31-24(3,4)5)13-18(2)21(17)16-26-10-8-25(6,9-11-26)22(28)30-7/h12-13,20H,8-11,14-16H2,1-7H3
InChIKeyPTLXKZZWCVTCMV-UHFFFAOYSA-N
MW430.59 g/mol
LogP4.41
Rot. Bonds4

About methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate

methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate (PubChem CID 166534769) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate
PubChem CID166534769
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC Namemethyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(Cc2c(C)cc(C3CN(C(=O)OC(C)(C)C)C3)cc2C)CC1
InChIInChI=1S/C25H38N2O4/c1-17-12-19(20-14-27(15-20)23(29)31-24(3,4)5)13-18(2)21(17)16-26-10-8-25(6,9-11-26)22(28)30-7/h12-13,20H,8-11,14-16H2,1-7H3
InChIKeyPTLXKZZWCVTCMV-UHFFFAOYSA-N
XLogP4.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-3,5-dimethylphenyl]azetidine-1-carboxylate
CID 170736467
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
methyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 168882498
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
CID 14661831
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
CID 146037472
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate
CID 166534770
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate (CID 166534769) is methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate is COC(=O)C1(C)CCN(Cc2c(C)cc(C3CN(C(=O)OC(C)(C)C)C3)cc2C)CC1.
What is the InChIKey of methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is PTLXKZZWCVTCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O4/c1-17-12-19(20-14-27(15-20)23(29)31-24(3,4)5)13-18(2)21(17)16-26-10-8-25(6,9-11-26)22(28)30-7/h12-13,20H,8-11,14-16H2,1-7H3.
What are the key properties of methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate?
methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 430.59 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2,6-dimethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]phenyl]methyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 166534769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).