(2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide

C14H25N3O2 — CID 166115836

IUPAC(2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide
SMILESC=CC(=O)N1CC[C@H](CN(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C14H25N3O2/c1-5-12(18)17-7-6-11(9-17)8-16(4)13(10(2)3)14(15)19/h5,10-11,13H,1,6-9H2,2-4H3,(H2,15,19)/t11-,13+/m1/s1
InChIKeyBCLANRVRZJJESA-YPMHNXCESA-N
MW267.37 g/mol
LogP0.46
Rot. Bonds6

About (2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide

(2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide (PubChem CID 166115836) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide
PubChem CID166115836
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name(2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide
SMILESC=CC(=O)N1CC[C@H](CN(C)[C@H](C(N)=O)C(C)C)C1
InChIInChI=1S/C14H25N3O2/c1-5-12(18)17-7-6-11(9-17)8-16(4)13(10(2)3)14(15)19/h5,10-11,13H,1,6-9H2,2-4H3,(H2,15,19)/t11-,13+/m1/s1
InChIKeyBCLANRVRZJJESA-YPMHNXCESA-N
XLogP0.46
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.46
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide (CID 166115836) is (2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide is C=CC(=O)N1CC[C@H](CN(C)[C@H](C(N)=O)C(C)C)C1.
What is the InChIKey of (2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide?
The InChIKey is BCLANRVRZJJESA-YPMHNXCESA-N. The full InChI is InChI=1S/C14H25N3O2/c1-5-12(18)17-7-6-11(9-17)8-16(4)13(10(2)3)14(15)19/h5,10-11,13H,1,6-9H2,2-4H3,(H2,15,19)/t11-,13+/m1/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide?
(2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide has a molecular weight of 267.37 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[methyl-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]amino]butanamide is sourced from PubChem (CID 166115836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).