methyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate

C16H29N3O4 — CID 163979459

IUPACmethyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)N1CCN(COC(C)(C)C)CC1
InChIInChI=1S/C16H29N3O4/c1-16(2,3)23-12-17-8-10-18(11-9-17)15(21)19-7-5-6-13(19)14(20)22-4/h13H,5-12H2,1-4H3
InChIKeySXCAILUDLBKGRN-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.13
Rot. Bonds3

About methyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 163979459) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is methyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate
PubChem CID163979459
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Namemethyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)N1CCN(COC(C)(C)C)CC1
InChIInChI=1S/C16H29N3O4/c1-16(2,3)23-12-17-8-10-18(11-9-17)15(21)19-7-5-6-13(19)14(20)22-4/h13H,5-12H2,1-4H3
InChIKeySXCAILUDLBKGRN-UHFFFAOYSA-N
XLogP1.13
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-2-carboxylate
CID 112603577
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-(2-methoxycarbonylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61199018
(2R)-1-(4-methoxycarbonylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78923051
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
methyl (2S)-1-[C-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyrrolidine-2-carboxylate
CID 177284759
methyl 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989
methyl 1-(6-amino-4,4-dimethylhexanoyl)pyrrolidine-2-carboxylate
CID 65290339
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
ethyl 1-(pyrrolidine-1-carbonyl)piperidine-2-carboxylate
CID 113331358
(E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
CID 60953999
methyl (2S)-1-[(2R)-2-methyl-4-oxopentanoyl]pyrrolidine-2-carboxylate
CID 11974374

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate (CID 163979459) is methyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)N1CCN(COC(C)(C)C)CC1.
What is the InChIKey of methyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is SXCAILUDLBKGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-16(2,3)23-12-17-8-10-18(11-9-17)15(21)19-7-5-6-13(19)14(20)22-4/h13H,5-12H2,1-4H3.
What are the key properties of methyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate?
methyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 327.43 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 163979459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).