tert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate

C12H25N3O2 — CID 167737226

IUPACtert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCCN)C1
InChIInChI=1S/C12H25N3O2/c1-12(2,3)17-11(16)14-10-5-8-15(9-10)7-4-6-13/h10H,4-9,13H2,1-3H3,(H,14,16)
InChIKeyLWEMFVGEGVGGAO-UHFFFAOYSA-N
MW243.35 g/mol
LogP0.93
Rot. Bonds4

About tert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate (PubChem CID 167737226) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate
PubChem CID167737226
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Nametert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCCN)C1
InChIInChI=1S/C12H25N3O2/c1-12(2,3)17-11(16)14-10-5-8-15(9-10)7-4-6-13/h10H,4-9,13H2,1-3H3,(H,14,16)
InChIKeyLWEMFVGEGVGGAO-UHFFFAOYSA-N
XLogP0.93
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate (CID 167737226) is tert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CCCN)C1.
What is the InChIKey of tert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate?
The InChIKey is LWEMFVGEGVGGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-12(2,3)17-11(16)14-10-5-8-15(9-10)7-4-6-13/h10H,4-9,13H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate has a molecular weight of 243.35 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-aminopropyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 167737226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).