tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate

C13H27N3O2 — CID 19420462

IUPACtert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCCN1CCCC1
InChIInChI=1S/C13H27N3O2/c1-13(2,3)18-12(17)15-7-6-14-8-11-16-9-4-5-10-16/h14H,4-11H2,1-3H3,(H,15,17)
InChIKeyGBBFEFFKDKNCCA-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.20
Rot. Bonds6

About tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate

tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate (PubChem CID 19420462) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate
PubChem CID19420462
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Nametert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCCN1CCCC1
InChIInChI=1S/C13H27N3O2/c1-13(2,3)18-12(17)15-7-6-14-8-11-16-9-4-5-10-16/h14H,4-11H2,1-3H3,(H,15,17)
InChIKeyGBBFEFFKDKNCCA-UHFFFAOYSA-N
XLogP1.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-piperidin-1-ylethyl)amino]ethyl]carbamate
CID 151865533
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[3-[[N'-methyl-N-(3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]propyl]carbamate
CID 111886797
tert-butyl N-[2-(propylamino)ethyl]carbamate
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tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate
CID 108864437
tert-butyl N-[3-(4-methylazepan-1-yl)propyl]carbamate
CID 143014602
tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate
CID 169093880
tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate
CID 112688730
tert-butyl N-[3-[methyl(2-pyrrolidin-1-ylethyl)sulfamoyl]propyl]carbamate
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tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
2-[9-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetic acid
CID 170976425
2-pyrrolidin-1-yl-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 19869583

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate (CID 19420462) is tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNCCN1CCCC1.
What is the InChIKey of tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate?
The InChIKey is GBBFEFFKDKNCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-13(2,3)18-12(17)15-7-6-14-8-11-16-9-4-5-10-16/h14H,4-11H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate?
tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate has a molecular weight of 257.38 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate is sourced from PubChem (CID 19420462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).