1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate

C27H35N3O4 — CID 90461653

IUPAC1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H35N3O4/c1-27(2,3)34-26(32)28-15-16-30(23(19-28)25(31)33-4)22-17-29(18-22)24(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,22-24H,15-19H2,1-4H3
InChIKeyVPJWNQZBLIOFQG-UHFFFAOYSA-N
MW465.59 g/mol
LogP3.55
Rot. Bonds5

About 1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate (PubChem CID 90461653) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate
PubChem CID90461653
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C27H35N3O4/c1-27(2,3)34-26(32)28-15-16-30(23(19-28)25(31)33-4)22-17-29(18-22)24(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,22-24H,15-19H2,1-4H3
InChIKeyVPJWNQZBLIOFQG-UHFFFAOYSA-N
XLogP3.55
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate with MolForge

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Related Compounds

tert-butyl 4-(1-benzhydrylazetidin-3-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 59625963
1-O-tert-butyl 3-O-methyl 4-(azetidin-3-yl)piperazine-1,3-dicarboxylate
CID 171506198
tert-butyl (3S)-4-benzhydryl-3-[(Z)-N'-hydroxycarbamimidoyl]piperazine-1-carboxylate
CID 178079687
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
1-O-tert-butyl 3-O-methyl (3R)-4-ethylpiperazine-1,3-dicarboxylate
CID 124705348
tert-butyl (3S)-4-benzhydryl-3-[2-(methylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 178079649
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[(1S)-1-phenylethyl]amino]piperidine-1,3-dicarboxylate
CID 58745527
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate
CID 58021880
tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate
CID 91581752
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate (CID 90461653) is 1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)CCN1C1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate?
The InChIKey is VPJWNQZBLIOFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-27(2,3)34-26(32)28-15-16-30(23(19-28)25(31)33-4)22-17-29(18-22)24(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,22-24H,15-19H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate has a molecular weight of 465.59 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-(1-benzhydrylazetidin-3-yl)piperazine-1,3-dicarboxylate is sourced from PubChem (CID 90461653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).