(2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine

C9H16FNO — CID 177009261

IUPAC(2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine
SMILESCO[C@@H](C)[C@@H]1/C(=C/F)CCN1C
InChIInChI=1S/C9H16FNO/c1-7(12-3)9-8(6-10)4-5-11(9)2/h6-7,9H,4-5H2,1-3H3/b8-6+/t7-,9+/m0/s1
InChIKeyKILXQQAYYRKNMI-PTEBFVFZSA-N
MW173.23 g/mol
LogP1.58
Rot. Bonds2

About (2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine

(2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine (PubChem CID 177009261) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is (2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name(2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine
PubChem CID177009261
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name(2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine
SMILESCO[C@@H](C)[C@@H]1/C(=C/F)CCN1C
InChIInChI=1S/C9H16FNO/c1-7(12-3)9-8(6-10)4-5-11(9)2/h6-7,9H,4-5H2,1-3H3/b8-6+/t7-,9+/m0/s1
InChIKeyKILXQQAYYRKNMI-PTEBFVFZSA-N
XLogP1.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4E)-4-(fluoromethylidene)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine
CID 163575204
(4Z)-4-(fluoromethylidene)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine
CID 166984384
(2S,4S)-4-fluoro-2-(1-methoxyethenyl)-1-methylpyrrolidine
CID 167294897
(4Z)-4-(1-fluoroethylidene)-2-(1-methoxyethyl)-1-methylpyrrolidine
CID 172247047
3-(Difluoromethylidene)-2-(1-methoxyethyl)-1-methylpyrrolidine
CID 172247096
3-(Difluoromethylidene)-2-(1-ethoxyethyl)-1-methylpyrrolidine
CID 172247290
(2S,4E)-4-(fluoromethylidene)-2-(methoxymethyl)-1-methyl-2-propylpyrrolidine
CID 172380414
(4E)-4-(fluoromethylidene)-2-(methoxymethyl)-1-methylpyrrolidine
CID 176568175
4-(Difluoromethylidene)-1-methyl-2-(propan-2-yloxymethyl)pyrrolidine
CID 176568224
4-(Difluoromethylidene)-2-(methoxymethyl)-1-methylpyrrolidine
CID 176568485
2-(Butan-2-yloxymethyl)-4-(difluoromethylidene)-1-methylpyrrolidine
CID 176568571
4-(difluoromethylidene)-1-methyl-2-[(1S)-1-propan-2-yloxyethyl]pyrrolidine
CID 176663743

Frequently Asked Questions

What is the IUPAC name of (2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine?
The IUPAC name of (2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine (CID 177009261) is (2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine.
What is the SMILES notation for (2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine?
The canonical SMILES for (2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine is CO[C@@H](C)[C@@H]1/C(=C/F)CCN1C.
What is the InChIKey of (2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine?
The InChIKey is KILXQQAYYRKNMI-PTEBFVFZSA-N. The full InChI is InChI=1S/C9H16FNO/c1-7(12-3)9-8(6-10)4-5-11(9)2/h6-7,9H,4-5H2,1-3H3/b8-6+/t7-,9+/m0/s1.
What are the key properties of (2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine?
(2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine has a molecular weight of 173.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E)-3-(fluoromethylidene)-2-[(1S)-1-methoxyethyl]-1-methylpyrrolidine is sourced from PubChem (CID 177009261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).