butyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate

C13H26N4O2 — CID 175834152

IUPACbutyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate
SMILESCCCCOC(=O)NN1CCN(C2CCNC2)CC1
InChIInChI=1S/C13H26N4O2/c1-2-3-10-19-13(18)15-17-8-6-16(7-9-17)12-4-5-14-11-12/h12,14H,2-11H2,1H3,(H,15,18)
InChIKeyHGKNBDJOHUKVDL-UHFFFAOYSA-N
MW270.38 g/mol
LogP0.41
Rot. Bonds5

About butyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate

butyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate (PubChem CID 175834152) has the molecular formula C13H26N4O2 and a molecular weight of 270.38 g/mol. Its IUPAC name is butyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate.

Molecular Properties

Compound Namebutyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate
PubChem CID175834152
Molecular FormulaC13H26N4O2
Molecular Weight270.38 g/mol
Exact Mass270.21
IUPAC Namebutyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate
SMILESCCCCOC(=O)NN1CCN(C2CCNC2)CC1
InChIInChI=1S/C13H26N4O2/c1-2-3-10-19-13(18)15-17-8-6-16(7-9-17)12-4-5-14-11-12/h12,14H,2-11H2,1H3,(H,15,18)
InChIKeyHGKNBDJOHUKVDL-UHFFFAOYSA-N
XLogP0.41
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl N-piperazin-1-ylcarbamate
CID 154398966
(4-pyrrolidin-3-ylpiperazin-1-yl) carbamate
CID 175422718
butyl (2R)-2-methylpiperazine-1-carboxylate
CID 70918230
butyl N-(piperidin-3-ylmethyl)carbamate
CID 154053920
ethyl N-piperazin-1-ylcarbamate
CID 13200156
butyl N-[(3R,4R)-4-methylpyrrolidin-3-yl]carbamate
CID 54259099
2-pyrrolidin-3-ylethyl N-butylcarbamate
CID 114796626
butyl 2-methyl-2-pyrrolidin-3-ylpropanoate
CID 11564749
4-ethyl-1-pyrrolidin-3-ylpiperidine
CID 62328798
butyl 2-(4-cyclopentylpiperazin-1-yl)acetate
CID 55024857
1-ethyl-4-pyrrolidin-3-yl-1,4-diazepane
CID 83618604
ethyl 2-[4-[4-[2-(butoxycarbonylamino)ethyl]piperazin-1-yl]piperidin-1-yl]acetate
CID 54502830

Frequently Asked Questions

What is the IUPAC name of butyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate?
The IUPAC name of butyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate (CID 175834152) is butyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate.
What is the SMILES notation for butyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate?
The canonical SMILES for butyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate is CCCCOC(=O)NN1CCN(C2CCNC2)CC1.
What is the InChIKey of butyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate?
The InChIKey is HGKNBDJOHUKVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2/c1-2-3-10-19-13(18)15-17-8-6-16(7-9-17)12-4-5-14-11-12/h12,14H,2-11H2,1H3,(H,15,18).
What are the key properties of butyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate?
butyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate has a molecular weight of 270.38 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(4-pyrrolidin-3-ylpiperazin-1-yl)carbamate is sourced from PubChem (CID 175834152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).