tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate

C16H23FN2O2 — CID 162422818

IUPACtert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)(Cc2cccc(F)c2)C1
InChIInChI=1S/C16H23FN2O2/c1-15(2,3)21-14(20)19-8-7-16(18,11-19)10-12-5-4-6-13(17)9-12/h4-6,9H,7-8,10-11,18H2,1-3H3
InChIKeyYZNNHWXBXOPNRL-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.71
Rot. Bonds2

About tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 162422818) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID162422818
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Nametert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)(Cc2cccc(F)c2)C1
InChIInChI=1S/C16H23FN2O2/c1-15(2,3)21-14(20)19-8-7-16(18,11-19)10-12-5-4-6-13(17)9-12/h4-6,9H,7-8,10-11,18H2,1-3H3
InChIKeyYZNNHWXBXOPNRL-UHFFFAOYSA-N
XLogP2.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(aminomethyl)-4-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 86277812
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713
tert-butyl 3-amino-3-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
CID 83694151
(3R)-3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 124673216
3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 162422874
tert-butyl 3-amino-3-(pyridin-2-ylmethyl)pyrrolidine-1-carboxylate
CID 83694152
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 71757706
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 123134884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate (CID 162422818) is tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)(Cc2cccc(F)c2)C1.
What is the InChIKey of tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is YZNNHWXBXOPNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-15(2,3)21-14(20)19-8-7-16(18,11-19)10-12-5-4-6-13(17)9-12/h4-6,9H,7-8,10-11,18H2,1-3H3.
What are the key properties of tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162422818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).