methyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate

C22H32N4O3 — CID 118297903

IUPACmethyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate
SMILESCNC(=O)CC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)OC)C1
InChIInChI=1S/C22H32N4O3/c1-23-20(27)13-22(14-25(15-22)21(28)29-2)26-10-8-17(9-11-26)24-19-12-18(19)16-6-4-3-5-7-16/h3-7,17-19,24H,8-15H2,1-2H3,(H,23,27)/t18?,19-/m1/s1
InChIKeyXTENMDFQBUVJMC-MUMRKEEXSA-N
MW400.52 g/mol
LogP1.55
Rot. Bonds6

About methyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate

methyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 118297903) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate
PubChem CID118297903
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Namemethyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate
SMILESCNC(=O)CC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)OC)C1
InChIInChI=1S/C22H32N4O3/c1-23-20(27)13-22(14-25(15-22)21(28)29-2)26-10-8-17(9-11-26)24-19-12-18(19)16-6-4-3-5-7-16/h3-7,17-19,24H,8-15H2,1-2H3,(H,23,27)/t18?,19-/m1/s1
InChIKeyXTENMDFQBUVJMC-MUMRKEEXSA-N
XLogP1.55
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate (CID 118297903) is methyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate is CNC(=O)CC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)OC)C1.
What is the InChIKey of methyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate?
The InChIKey is XTENMDFQBUVJMC-MUMRKEEXSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-23-20(27)13-22(14-25(15-22)21(28)29-2)26-10-8-17(9-11-26)24-19-12-18(19)16-6-4-3-5-7-16/h3-7,17-19,24H,8-15H2,1-2H3,(H,23,27)/t18?,19-/m1/s1.
What are the key properties of methyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate?
methyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(methylamino)-2-oxoethyl]-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 118297903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).