tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate

C17H27N3O3 — CID 107243418

IUPACtert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(OCCNC2CCNC2)cc1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16(21)20-13-4-6-15(7-5-13)22-11-10-19-14-8-9-18-12-14/h4-7,14,18-19H,8-12H2,1-3H3,(H,20,21)
InChIKeyQJNSWUMUOSPRNH-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.36
Rot. Bonds6

About tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate

tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate (PubChem CID 107243418) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate
PubChem CID107243418
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(OCCNC2CCNC2)cc1
InChIInChI=1S/C17H27N3O3/c1-17(2,3)23-16(21)20-13-4-6-15(7-5-13)22-11-10-19-14-8-9-18-12-14/h4-7,14,18-19H,8-12H2,1-3H3,(H,20,21)
InChIKeyQJNSWUMUOSPRNH-UHFFFAOYSA-N
XLogP2.36
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate (CID 107243418) is tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(OCCNC2CCNC2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate?
The InChIKey is QJNSWUMUOSPRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(2,3)23-16(21)20-13-4-6-15(7-5-13)22-11-10-19-14-8-9-18-12-14/h4-7,14,18-19H,8-12H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate?
tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate has a molecular weight of 321.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate is sourced from PubChem (CID 107243418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).