tert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate

C17H25FN2O2 — CID 18411804

IUPACtert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCc2ccc(F)cc2)C1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)19-15-9-11-20(12-15)10-8-13-4-6-14(18)7-5-13/h4-7,15H,8-12H2,1-3H3,(H,19,21)
InChIKeyOFTDHBQETLHOQQ-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 18411804) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate
PubChem CID18411804
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCc2ccc(F)cc2)C1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)19-15-9-11-20(12-15)10-8-13-4-6-14(18)7-5-13/h4-7,15H,8-12H2,1-3H3,(H,19,21)
InChIKeyOFTDHBQETLHOQQ-UHFFFAOYSA-N
XLogP2.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 2-(phenethylcarbamoyl)pyrrolidine-1-carboxylate
CID 664250
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(3-fluorophenyl)ethyl]carbamate
CID 11493500
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(2-fluorophenyl)ethyl]carbamate
CID 11537070
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(4-fluorophenyl)ethyl]carbamate
CID 11709547
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
tert-butyl N-(2-phenylethyl)carbamate
CID 3541750
(S)-Pyrrolidin-3-yl-(2-trifluoromethyl-benzyl)-carbamic acid ethyl ester
CID 44578372
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate
CID 53316899
tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
CID 53318204

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate (CID 18411804) is tert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CCc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is OFTDHBQETLHOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)19-15-9-11-20(12-15)10-8-13-4-6-14(18)7-5-13/h4-7,15H,8-12H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 308.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 18411804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).