2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one

C16H29NO — CID 118332961

IUPAC2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one
SMILESC=CCCC[C@@]1(C(=O)C(C)C)CCCN1C(C)C
InChIInChI=1S/C16H29NO/c1-6-7-8-10-16(15(18)13(2)3)11-9-12-17(16)14(4)5/h6,13-14H,1,7-12H2,2-5H3/t16-/m0/s1
InChIKeyNJETVEVTXZQTNX-INIZCTEOSA-N
MW251.41 g/mol
LogP3.81
Rot. Bonds7

About 2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one

2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one (PubChem CID 118332961) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one
PubChem CID118332961
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one
SMILESC=CCCC[C@@]1(C(=O)C(C)C)CCCN1C(C)C
InChIInChI=1S/C16H29NO/c1-6-7-8-10-16(15(18)13(2)3)11-9-12-17(16)14(4)5/h6,13-14H,1,7-12H2,2-5H3/t16-/m0/s1
InChIKeyNJETVEVTXZQTNX-INIZCTEOSA-N
XLogP3.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one (CID 118332961) is 2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one is C=CCCC[C@@]1(C(=O)C(C)C)CCCN1C(C)C.
What is the InChIKey of 2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one?
The InChIKey is NJETVEVTXZQTNX-INIZCTEOSA-N. The full InChI is InChI=1S/C16H29NO/c1-6-7-8-10-16(15(18)13(2)3)11-9-12-17(16)14(4)5/h6,13-14H,1,7-12H2,2-5H3/t16-/m0/s1.
What are the key properties of 2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one?
2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one has a molecular weight of 251.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2S)-2-pent-4-enyl-1-propan-2-ylpyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 118332961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).