(3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide

C17H25N3O2 — CID 95567687

IUPAC(3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
SMILESCCCn1c(C)cc(/C=C/C(=O)N2CC[C@H](C(N)=O)C2)c1C
InChIInChI=1S/C17H25N3O2/c1-4-8-20-12(2)10-14(13(20)3)5-6-16(21)19-9-7-15(11-19)17(18)22/h5-6,10,15H,4,7-9,11H2,1-3H3,(H2,18,22)/b6-5+/t15-/m0/s1
InChIKeyAIXRYQWUUBMMGS-NFAHFFEMSA-N
MW303.41 g/mol
LogP1.86
Rot. Bonds5

About (3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide

(3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide (PubChem CID 95567687) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
PubChem CID95567687
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
SMILESCCCn1c(C)cc(/C=C/C(=O)N2CC[C@H](C(N)=O)C2)c1C
InChIInChI=1S/C17H25N3O2/c1-4-8-20-12(2)10-14(13(20)3)5-6-16(21)19-9-7-15(11-19)17(18)22/h5-6,10,15H,4,7-9,11H2,1-3H3,(H2,18,22)/b6-5+/t15-/m0/s1
InChIKeyAIXRYQWUUBMMGS-NFAHFFEMSA-N
XLogP1.86
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(Z)-3-(2-bromophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456076
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
(Z)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 55266512
(3S)-1-[(Z)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 97456193
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 94335741
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one
CID 8732836
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 132971028
[2-(azepan-1-yl)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 78502608
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 17461446
methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate
CID 76854512
(E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 111561443
1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide
CID 46658002

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide (CID 95567687) is (3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide is CCCn1c(C)cc(/C=C/C(=O)N2CC[C@H](C(N)=O)C2)c1C.
What is the InChIKey of (3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide?
The InChIKey is AIXRYQWUUBMMGS-NFAHFFEMSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-4-8-20-12(2)10-14(13(20)3)5-6-16(21)19-9-7-15(11-19)17(18)22/h5-6,10,15H,4,7-9,11H2,1-3H3,(H2,18,22)/b6-5+/t15-/m0/s1.
What are the key properties of (3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide?
(3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 95567687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).