tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C16H21F2NO3 — CID 139293916

IUPACtert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2cc(F)cc(F)c2)CC1CO
InChIInChI=1S/C16H21F2NO3/c1-16(2,3)22-15(21)19-8-11(6-14(19)9-20)10-4-12(17)7-13(18)5-10/h4-5,7,11,14,20H,6,8-9H2,1-3H3/t11-,14?/m1/s1
InChIKeyCNQQLAFYHCIZLG-YNODCEANSA-N
MW313.34 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 139293916) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID139293916
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Nametert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2cc(F)cc(F)c2)CC1CO
InChIInChI=1S/C16H21F2NO3/c1-16(2,3)22-15(21)19-8-11(6-14(19)9-20)10-4-12(17)7-13(18)5-10/h4-5,7,11,14,20H,6,8-9H2,1-3H3/t11-,14?/m1/s1
InChIKeyCNQQLAFYHCIZLG-YNODCEANSA-N
XLogP3.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 146223634
tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 177390217
tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate
CID 134368175
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
tert-butyl 4-(6-amino-3-pyridinyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 118045667
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175174932
tert-butyl (2S,4S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175175071
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11425669
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11129340
tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 175438699

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 139293916) is tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](c2cc(F)cc(F)c2)CC1CO.
What is the InChIKey of tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is CNQQLAFYHCIZLG-YNODCEANSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-16(2,3)22-15(21)19-8-11(6-14(19)9-20)10-4-12(17)7-13(18)5-10/h4-5,7,11,14,20H,6,8-9H2,1-3H3/t11-,14?/m1/s1.
What are the key properties of tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 313.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139293916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).