1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

C10H17FN2O — CID 172577393

IUPAC1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N(C)C)[C@H]1CF
InChIInChI=1S/C10H17FN2O/c1-4-10(14)13-6-5-8(12(2)3)9(13)7-11/h4,8-9H,1,5-7H2,2-3H3/t8-,9-/m1/s1
InChIKeyYAIRZSOLVXAEMS-RKDXNWHRSA-N
MW200.26 g/mol
LogP0.67
Rot. Bonds3

About 1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172577393) has the molecular formula C10H17FN2O and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID172577393
Molecular FormulaC10H17FN2O
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Name1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](N(C)C)[C@H]1CF
InChIInChI=1S/C10H17FN2O/c1-4-10(14)13-6-5-8(12(2)3)9(13)7-11/h4,8-9H,1,5-7H2,2-3H3/t8-,9-/m1/s1
InChIKeyYAIRZSOLVXAEMS-RKDXNWHRSA-N
XLogP0.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-ethyl-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one
CID 130426743
1-[(2R)-2-ethyl-4,4-difluoropyrrolidin-1-yl]prop-2-en-1-one
CID 130426744
1-(2-Ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one
CID 130426854
1-[3-(3,3-Difluoropyrrolidin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 145287333
Ethane;1-(2-ethyl-4,4-difluoropyrrolidin-1-yl)prop-2-en-1-one
CID 145368573
(E)-3-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 146499013
(E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627753
N-(4-fluoro-1-methylpyrrolidin-3-yl)prop-2-enamide
CID 155030598
1-[2-(Fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162380883
1-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382441
1-[2-(Fluoromethyl)-3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
CID 172577388
1-[3-(Dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 172577570

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 172577393) is 1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](N(C)C)[C@H]1CF.
What is the InChIKey of 1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is YAIRZSOLVXAEMS-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H17FN2O/c1-4-10(14)13-6-5-8(12(2)3)9(13)7-11/h4,8-9H,1,5-7H2,2-3H3/t8-,9-/m1/s1.
What are the key properties of 1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 200.26 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(dimethylamino)-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172577393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).