methyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate

C10H18FNO2 — CID 91405582

IUPACmethyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate
SMILESCCCCC1(F)CN[C@H](C(=O)OC)C1
InChIInChI=1S/C10H18FNO2/c1-3-4-5-10(11)6-8(12-7-10)9(13)14-2/h8,12H,3-7H2,1-2H3/t8-,10?/m0/s1
InChIKeySHTVBYNKGMZQTA-PEHGTWAWSA-N
MW203.26 g/mol
LogP1.42
Rot. Bonds4

About methyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate

methyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate (PubChem CID 91405582) has the molecular formula C10H18FNO2 and a molecular weight of 203.26 g/mol. Its IUPAC name is methyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate
PubChem CID91405582
Molecular FormulaC10H18FNO2
Molecular Weight203.26 g/mol
Exact Mass203.13
IUPAC Namemethyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate
SMILESCCCCC1(F)CN[C@H](C(=O)OC)C1
InChIInChI=1S/C10H18FNO2/c1-3-4-5-10(11)6-8(12-7-10)9(13)14-2/h8,12H,3-7H2,1-2H3/t8-,10?/m0/s1
InChIKeySHTVBYNKGMZQTA-PEHGTWAWSA-N
XLogP1.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-(2-fluoroethyl)pyrrolidine-2-carboxylate hydrochloride
CID 155821412
Methyl 2-propylpyrrolidine-2-carboxylate
CID 77884787
Methyl 4-azaspiro(2.4)heptane-5-carboxylate
CID 84048937
Methyl 5-azaspiro(3.4)octane-6-carboxylate
CID 84075561
rac-methyl (1R,3aS,7aR)-octahydro-1H-isoindole-1-carboxylate hydrochloride
CID 137964466
Methyl 6-azaspiro(3.4)octane-7-carboxylate hydrochloride
CID 138039772
Methyl 2-azaspiro(4.5)decane-3-carboxylate hydrochloride
CID 138039802
methyl (2S,4S)-4-cyclohexylpyrrolidine-2-carboxylate hydrochloride
CID 177799400
methyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate
CID 16244076
Decyl pyrrolidine-2-carboxylate
CID 19991649
Octyl pyrrolidine-2-carboxylate
CID 19991669
(2S,4R)-4-propylpyrrolidin-1-ium-2-carboxylate
CID 21632418

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate (CID 91405582) is methyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate is CCCCC1(F)CN[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is SHTVBYNKGMZQTA-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H18FNO2/c1-3-4-5-10(11)6-8(12-7-10)9(13)14-2/h8,12H,3-7H2,1-2H3/t8-,10?/m0/s1.
What are the key properties of methyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate?
methyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 203.26 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-butyl-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 91405582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).