butyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

C17H24F2N2O2S — CID 10155333

IUPACbutyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](S)C[C@H]1CNCc1cc(F)ccc1F
InChIInChI=1S/C17H24F2N2O2S/c1-2-3-6-23-17(22)21-11-15(24)8-14(21)10-20-9-12-7-13(18)4-5-16(12)19/h4-5,7,14-15,20,24H,2-3,6,8-11H2,1H3/t14-,15+/m0/s1
InChIKeyILOMEGRXCNNSDL-LSDHHAIUSA-N
MW358.45 g/mol
LogP3.36
Rot. Bonds7

About butyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate

butyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (PubChem CID 10155333) has the molecular formula C17H24F2N2O2S and a molecular weight of 358.45 g/mol. Its IUPAC name is butyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
PubChem CID10155333
Molecular FormulaC17H24F2N2O2S
Molecular Weight358.45 g/mol
Exact Mass358.15
IUPAC Namebutyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](S)C[C@H]1CNCc1cc(F)ccc1F
InChIInChI=1S/C17H24F2N2O2S/c1-2-3-6-23-17(22)21-11-15(24)8-14(21)10-20-9-12-7-13(18)4-5-16(12)19/h4-5,7,14-15,20,24H,2-3,6,8-11H2,1H3/t14-,15+/m0/s1
InChIKeyILOMEGRXCNNSDL-LSDHHAIUSA-N
XLogP3.36
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 155699165
isopropyl (2S,4R)-2-{[(2,5-difluorobenzyl)amino]methyl}-4-mercaptopyrrolidine-1-carboxylate
CID 44400838
(S)-Pyrrolidin-3-yl-(2-trifluoromethyl-benzyl)-carbamic acid ethyl ester
CID 44578372
(2-Methylsulfanyl-benzyl)-(S)-pyrrolidin-3-yl-carbamic acid ethyl ester
CID 44578373
1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine
CID 3575823
(3R)-(+)-1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine
CID 10286119
(3S,4S)-tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate
CID 118006851
Ethyl (R)-(1-(4-fluoro-3-(trifluoromethyl)phenyl)cyclopropyl)(pyrrolidin-2-ylmethyl)carbamate
CID 155699145
ethyl N-[1-[(2,4-difluorophenyl)methylamino]-4-methylpentan-2-yl]carbamate
CID 47028705
ethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate
CID 125440414
propan-2-yl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10154558
(2S,4R)-4-acetylsulfanyl-2-[(2,5-difluoro-benzylamino)-methyl]-pyrrolidine-1-carboxylic acid butyl ester
CID 10201004

Frequently Asked Questions

What is the IUPAC name of butyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of butyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate (CID 10155333) is butyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is CCCCOC(=O)N1C[C@H](S)C[C@H]1CNCc1cc(F)ccc1F.
What is the InChIKey of butyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
The InChIKey is ILOMEGRXCNNSDL-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H24F2N2O2S/c1-2-3-6-23-17(22)21-11-15(24)8-14(21)10-20-9-12-7-13(18)4-5-16(12)19/h4-5,7,14-15,20,24H,2-3,6,8-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of butyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate?
butyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate has a molecular weight of 358.45 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-2-[[(2,5-difluorophenyl)methylamino]methyl]-4-sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10155333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).