tert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate

C13H25FN2O2 — CID 115048631

IUPACtert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate
SMILESCC(F)CC1CN(C(=O)OC(C)(C)C)CC1CN
InChIInChI=1S/C13H25FN2O2/c1-9(14)5-10-7-16(8-11(10)6-15)12(17)18-13(2,3)4/h9-11H,5-8,15H2,1-4H3
InChIKeyGJJBSVLDHRHCHZ-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.18
Rot. Bonds3

About tert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate

tert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate (PubChem CID 115048631) has the molecular formula C13H25FN2O2 and a molecular weight of 260.35 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate
PubChem CID115048631
Molecular FormulaC13H25FN2O2
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Nametert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate
SMILESCC(F)CC1CN(C(=O)OC(C)(C)C)CC1CN
InChIInChI=1S/C13H25FN2O2/c1-9(14)5-10-7-16(8-11(10)6-15)12(17)18-13(2,3)4/h9-11H,5-8,15H2,1-4H3
InChIKeyGJJBSVLDHRHCHZ-UHFFFAOYSA-N
XLogP2.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-fluoropropyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 115050990
tert-butyl 3-(3-amino-1-fluoropropyl)azetidine-1-carboxylate
CID 105491312
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
ditert-butyl 4-aminopyrrolidine-1,3-dicarboxylate
CID 163359559
tert-butyl 4-(aminomethyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 83919928
tert-butyl 3-(aminomethyl)-4-cyclohexylpyrrolidine-1-carboxylate
CID 84812489
tert-butyl (3S,4R)-4-amino-3-(2-methylpropyl)piperidine-1-carboxylate
CID 123134891
tert-butyl 3-[(1R)-1-aminoethyl]azetidine-1-carboxylate
CID 86332880
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (3S,4R)-3-amino-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155675762
tert-butyl 3-amino-4-(methylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57257295

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate (CID 115048631) is tert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate is CC(F)CC1CN(C(=O)OC(C)(C)C)CC1CN.
What is the InChIKey of tert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate?
The InChIKey is GJJBSVLDHRHCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN2O2/c1-9(14)5-10-7-16(8-11(10)6-15)12(17)18-13(2,3)4/h9-11H,5-8,15H2,1-4H3.
What are the key properties of tert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate has a molecular weight of 260.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-4-(2-fluoropropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 115048631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).