tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate

C17H27N3O2 — CID 139270530

IUPACtert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(N)ccc1N1CCCC1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)19-9-8-13-12-14(18)6-7-15(13)20-10-4-5-11-20/h6-7,12H,4-5,8-11,18H2,1-3H3,(H,19,21)
InChIKeyUSYFFBQIZVSIJJ-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.94
Rot. Bonds4

About tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate

tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate (PubChem CID 139270530) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate
PubChem CID139270530
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cc(N)ccc1N1CCCC1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)19-9-8-13-12-14(18)6-7-15(13)20-10-4-5-11-20/h6-7,12H,4-5,8-11,18H2,1-3H3,(H,19,21)
InChIKeyUSYFFBQIZVSIJJ-UHFFFAOYSA-N
XLogP2.94
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(2-pyrrolidin-1-ylphenyl)ethyl]carbamate
CID 39869621
tert-butyl N-[2-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]ethyl]carbamate
CID 59204945
tert-butyl N-[4-oxo-4-(2-piperidin-1-ylanilino)butyl]carbamate
CID 60620853
tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
CID 143983002
(5-amino-2-piperidin-1-ylphenyl)methanol
CID 118164480
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
5-amino-2-(azepan-1-yl)-N-(2-methoxyethyl)benzamide
CID 100651536
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
CID 91506279
tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 82581606
5-amino-N-ethyl-2-piperidin-1-ylbenzamide
CID 100651237

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate (CID 139270530) is tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cc(N)ccc1N1CCCC1.
What is the InChIKey of tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate?
The InChIKey is USYFFBQIZVSIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)19-9-8-13-12-14(18)6-7-15(13)20-10-4-5-11-20/h6-7,12H,4-5,8-11,18H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate?
tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate has a molecular weight of 305.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-amino-2-pyrrolidin-1-ylphenyl)ethyl]carbamate is sourced from PubChem (CID 139270530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).