[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate

C14H24N4O4 — CID 177056629

IUPAC[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate
SMILESCN1CCN(C(=O)CCNC(=O)OC(=O)N2CCCC2)CC1
InChIInChI=1S/C14H24N4O4/c1-16-8-10-17(11-9-16)12(19)4-5-15-13(20)22-14(21)18-6-2-3-7-18/h2-11H2,1H3,(H,15,20)
InChIKeyLBVXBWSPRKZING-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.09
Rot. Bonds3

About [3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate

[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate (PubChem CID 177056629) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is [3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate
PubChem CID177056629
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Name[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate
SMILESCN1CCN(C(=O)CCNC(=O)OC(=O)N2CCCC2)CC1
InChIInChI=1S/C14H24N4O4/c1-16-8-10-17(11-9-16)12(19)4-5-15-13(20)22-14(21)18-6-2-3-7-18/h2-11H2,1H3,(H,15,20)
InChIKeyLBVXBWSPRKZING-UHFFFAOYSA-N
XLogP0.09
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidine-1-carboxamide
CID 113221674
N-(3-oxo-3-piperidin-1-ylpropyl)pyrrolidine-1-carboxamide
CID 115583806
2-(cyclopropylmethylamino)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide;dihydrochloride
CID 119849545
2-methoxy-N-(3-oxo-3-piperidin-1-ylpropyl)acetamide
CID 115581606
ethyl 4-oxo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]butanoate
CID 115583830
4-amino-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pentanamide;dihydrochloride
CID 120564659
3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 60851640
3-[(1-methylpiperidin-4-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 62655429
(2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide
CID 119849548
2-amino-N-(3-oxo-3-piperidin-1-ylpropyl)acetamide
CID 83620523
7-oxo-7-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]heptanoic acid
CID 166263523
4-amino-N-(3-oxo-3-piperidin-1-ylpropyl)butanamide
CID 70095936

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate?
The IUPAC name of [3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate (CID 177056629) is [3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate.
What is the SMILES notation for [3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate?
The canonical SMILES for [3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate is CN1CCN(C(=O)CCNC(=O)OC(=O)N2CCCC2)CC1.
What is the InChIKey of [3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate?
The InChIKey is LBVXBWSPRKZING-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4/c1-16-8-10-17(11-9-16)12(19)4-5-15-13(20)22-14(21)18-6-2-3-7-18/h2-11H2,1H3,(H,15,20).
What are the key properties of [3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate?
[3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylpiperazin-1-yl)-3-oxopropyl]carbamoyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 177056629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).