tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate

C17H25FN2O2 — CID 97057086

IUPACtert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNCc2ccc(F)cc2)C1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-9-8-14(12-20)11-19-10-13-4-6-15(18)7-5-13/h4-7,14,19H,8-12H2,1-3H3/t14-/m0/s1
InChIKeyWRKFFLDTHRUFCE-AWEZNQCLSA-N
MW308.40 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97057086) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID97057086
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNCc2ccc(F)cc2)C1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-9-8-14(12-20)11-19-10-13-4-6-15(18)7-5-13/h4-7,14,19H,8-12H2,1-3H3/t14-/m0/s1
InChIKeyWRKFFLDTHRUFCE-AWEZNQCLSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-[(pyridin-4-ylmethylamino)methyl]pyrrolidine-1-carboxylate
CID 10493804
tert-butyl 3-[[2-(4-fluorophenyl)ethylamino]methyl]piperidine-1-carboxylate
CID 113239051
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
tert-butyl (3R)-3-ethylpyrrolidine-1-carboxylate;bis(N-[2-(4-fluorophenyl)ethyl]formamide)
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tert-butyl (3S)-3-[[2-(4-bromophenyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 97057080
tert-butyl 3-[[(1-methylpyrrol-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
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tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl (3R)-3-[[(3-methoxypyrazin-2-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97168288

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate (CID 97057086) is tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CNCc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is WRKFFLDTHRUFCE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-9-8-14(12-20)11-19-10-13-4-6-15(18)7-5-13/h4-7,14,19H,8-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97057086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).