tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate

C16H22FNO2 — CID 66684612

IUPACtert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)C1c1cccc(F)c1
InChIInChI=1S/C16H22FNO2/c1-11-8-9-18(15(19)20-16(2,3)4)14(11)12-6-5-7-13(17)10-12/h5-7,10-11,14H,8-9H2,1-4H3/t11-,14?/m0/s1
InChIKeyOMQQRFOFSFQVSP-ZSOXZCCMSA-N
MW279.36 g/mol
LogP4.14
Rot. Bonds1

About tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate

tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate (PubChem CID 66684612) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
PubChem CID66684612
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Nametert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CCN(C(=O)OC(C)(C)C)C1c1cccc(F)c1
InChIInChI=1S/C16H22FNO2/c1-11-8-9-18(15(19)20-16(2,3)4)14(11)12-6-5-7-13(17)10-12/h5-7,10-11,14H,8-9H2,1-4H3/t11-,14?/m0/s1
InChIKeyOMQQRFOFSFQVSP-ZSOXZCCMSA-N
XLogP4.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-difluoro-1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 124740019
tert-butyl (3R,4R)-2-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 91200742
2-(cyclopropylmethylamino)-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]ethanone;hydrochloride
CID 119808005
7-amino-1-[2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119807985
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867
tert-butyl (2R)-4-deuterio-4-fluoro-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 87111482
1-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 124886786
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
1-[2-[(2R,3R)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 97023664
tert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
CID 97336872
3-[(2S,3S)-2-(3-fluorophenyl)-3-methylpyrrolidin-1-yl]propanoic acid
CID 124694167

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate (CID 66684612) is tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate is C[C@H]1CCN(C(=O)OC(C)(C)C)C1c1cccc(F)c1.
What is the InChIKey of tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is OMQQRFOFSFQVSP-ZSOXZCCMSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-11-8-9-18(15(19)20-16(2,3)4)14(11)12-6-5-7-13(17)10-12/h5-7,10-11,14H,8-9H2,1-4H3/t11-,14?/m0/s1.
What are the key properties of tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate?
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 279.36 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 66684612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).