3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one

C8H14FNO2 — CID 130918609

IUPAC3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one
SMILESCC1CC(N[C@@H](C)CF)C(=O)O1
InChIInChI=1S/C8H14FNO2/c1-5(4-9)10-7-3-6(2)12-8(7)11/h5-7,10H,3-4H2,1-2H3/t5-,6?,7?/m0/s1
InChIKeyJIIKEKHRSGRGHX-VTSJMVTISA-N
MW175.20 g/mol
LogP0.64
Rot. Bonds3

About 3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one

3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one (PubChem CID 130918609) has the molecular formula C8H14FNO2 and a molecular weight of 175.20 g/mol. Its IUPAC name is 3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one
PubChem CID130918609
Molecular FormulaC8H14FNO2
Molecular Weight175.20 g/mol
Exact Mass175.10
IUPAC Name3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one
SMILESCC1CC(N[C@@H](C)CF)C(=O)O1
InChIInChI=1S/C8H14FNO2/c1-5(4-9)10-7-3-6(2)12-8(7)11/h5-7,10H,3-4H2,1-2H3/t5-,6?,7?/m0/s1
InChIKeyJIIKEKHRSGRGHX-VTSJMVTISA-N
XLogP0.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.20
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Desmodilactone
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CID 14178477
Propan-2-yl Pyrrolidine-2-carboxylate
CID 11051913
methyl (2S,4R)-4-ethoxypyrrolidine-2-carboxylate hydrochloride
CID 137943634
(R)-Isopropyl pyrrolidine-2-carboxylate
CID 11137405
Methyl 4-methoxypyrrolidine-2-carboxylate
CID 14036206
Ethyl 4-fluoropyrrolidine-2-carboxylate
CID 22294109
(2S,4S)-Ethyl 4-fluoropyrrolidine-2-carboxylate
CID 45082398
(2S,4R)-tert-Butyl 4-(tert-butoxy)pyrrolidine-2-carboxylate
CID 56777183
(2S,4S)-Methyl 4-(2,2-difluoroethoxy)pyrrolidine-2-carboxylate
CID 59436469
methyl (2S,4R)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate
CID 67427802

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one?
The IUPAC name of 3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one (CID 130918609) is 3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one.
What is the SMILES notation for 3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one?
The canonical SMILES for 3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one is CC1CC(N[C@@H](C)CF)C(=O)O1.
What is the InChIKey of 3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one?
The InChIKey is JIIKEKHRSGRGHX-VTSJMVTISA-N. The full InChI is InChI=1S/C8H14FNO2/c1-5(4-9)10-7-3-6(2)12-8(7)11/h5-7,10H,3-4H2,1-2H3/t5-,6?,7?/m0/s1.
What are the key properties of 3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one?
3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one has a molecular weight of 175.20 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-fluoropropan-2-yl]amino]-5-methyloxolan-2-one is sourced from PubChem (CID 130918609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).