(2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide

C18H24N2O2 — CID 162941607

IUPAC(2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide
SMILESCC[C@@H](C)C(=O)N[C@H]1CCCN1C(=O)C=Cc1ccccc1
InChIInChI=1S/C18H24N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,16H,3,7,10,13H2,1-2H3,(H,19,22)/t14-,16-/m1/s1
InChIKeyKZAOEMMZRGEBST-GDBMZVCRSA-N
MW300.40 g/mol
LogP2.81
Rot. Bonds5

About (2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide

(2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide (PubChem CID 162941607) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide
PubChem CID162941607
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name(2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide
SMILESCC[C@@H](C)C(=O)N[C@H]1CCCN1C(=O)C=Cc1ccccc1
InChIInChI=1S/C18H24N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,16H,3,7,10,13H2,1-2H3,(H,19,22)/t14-,16-/m1/s1
InChIKeyKZAOEMMZRGEBST-GDBMZVCRSA-N
XLogP2.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-N-[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]but-2-enamide
CID 163029779
ethyl 1-(3-phenylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 4266846
(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 13430534
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 110184789
3-methylsulfanyl-N-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]prop-2-enamide
CID 163009596
prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate
CID 10972509
prop-2-enyl 2-[[(2S)-4-methyl-2-[[(2R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetate
CID 134866345
(E)-1-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 95270198
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 79029012
(E)-1-[2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 110104334

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide?
The IUPAC name of (2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide (CID 162941607) is (2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide.
What is the SMILES notation for (2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide?
The canonical SMILES for (2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide is CC[C@@H](C)C(=O)N[C@H]1CCCN1C(=O)C=Cc1ccccc1.
What is the InChIKey of (2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide?
The InChIKey is KZAOEMMZRGEBST-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,16H,3,7,10,13H2,1-2H3,(H,19,22)/t14-,16-/m1/s1.
What are the key properties of (2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide?
(2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide has a molecular weight of 300.40 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide is sourced from PubChem (CID 162941607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).