propan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate

C9H16FNO3 — CID 177326155

IUPACpropan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
SMILESCOC1CN(C(=O)OC(C)C)CC1F
InChIInChI=1S/C9H16FNO3/c1-6(2)14-9(12)11-4-7(10)8(5-11)13-3/h6-8H,4-5H2,1-3H3
InChIKeyLRZVKFAIHCYTJK-UHFFFAOYSA-N
MW205.23 g/mol
LogP1.20
Rot. Bonds2

About propan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate

propan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate (PubChem CID 177326155) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is propan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
PubChem CID177326155
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Namepropan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
SMILESCOC1CN(C(=O)OC(C)C)CC1F
InChIInChI=1S/C9H16FNO3/c1-6(2)14-9(12)11-4-7(10)8(5-11)13-3/h6-8H,4-5H2,1-3H3
InChIKeyLRZVKFAIHCYTJK-UHFFFAOYSA-N
XLogP1.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Isopropyl 1-pyrrolidinecarboxylate
CID 79230
3-Butyl-1,3-oxazolidin-2-one
CID 567723
(3R,4R)-tert-Butyl 3-fluoro-4-hydroxypyrrolidine-1-carboxylate
CID 57416936
trimethyl-[[(5R)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium
CID 72545096
trimethyl-[[(5S)-3-methyl-2-oxo-1,3-oxazolidin-5-yl]methyl]azanium
CID 72545329
2-Oxazolidinone, 3-(1-ethoxyethyl)-5-methyl-
CID 14474965
Tert-butyl 3-fluoro-4-hydroxypyrrolidine-1-carboxylate
CID 53249784
(3S,4S)-tert-Butyl 3-fluoro-4-hydroxypyrrolidine-1-carboxylate
CID 57415883
3,5-Dimethyl-1,3-oxazolidin-2-one
CID 13432443
3-Butyl-5-methyl-1,3-oxazolidin-2-one
CID 13432449
5-Methyl-3-propyl-1,3-oxazolidin-2-one
CID 13547987
3-Fluoro-4-methoxypyrrolidine-1-carboxylic acid
CID 22603705

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate (CID 177326155) is propan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate is COC1CN(C(=O)OC(C)C)CC1F.
What is the InChIKey of propan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is LRZVKFAIHCYTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-6(2)14-9(12)11-4-7(10)8(5-11)13-3/h6-8H,4-5H2,1-3H3.
What are the key properties of propan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate?
propan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 205.23 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-fluoro-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 177326155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).