(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one

C17H31NO2 — CID 54121152

IUPAC(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one
SMILESCC(C)CC=CC[C@H](C(=O)N1CCC[C@H]1CO)C(C)C
InChIInChI=1S/C17H31NO2/c1-13(2)8-5-6-10-16(14(3)4)17(20)18-11-7-9-15(18)12-19/h5-6,13-16,19H,7-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyNNUACNDSJDUCIK-HOTGVXAUSA-N
MW281.44 g/mol
LogP3.23
Rot. Bonds7

About (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one

(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one (PubChem CID 54121152) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one
PubChem CID54121152
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one
SMILESCC(C)CC=CC[C@H](C(=O)N1CCC[C@H]1CO)C(C)C
InChIInChI=1S/C17H31NO2/c1-13(2)8-5-6-10-16(14(3)4)17(20)18-11-7-9-15(18)12-19/h5-6,13-16,19H,7-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyNNUACNDSJDUCIK-HOTGVXAUSA-N
XLogP3.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one?
The IUPAC name of (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one (CID 54121152) is (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one is CC(C)CC=CC[C@H](C(=O)N1CCC[C@H]1CO)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one?
The InChIKey is NNUACNDSJDUCIK-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H31NO2/c1-13(2)8-5-6-10-16(14(3)4)17(20)18-11-7-9-15(18)12-19/h5-6,13-16,19H,7-12H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one?
(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one has a molecular weight of 281.44 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one is sourced from PubChem (CID 54121152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).