(5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one

C16H31NO2 — CID 59975201

IUPAC(5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one
SMILESCCCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)CC
InChIInChI=1S/C16H31NO2/c1-3-5-6-7-8-13-17-14(10-12-16(17)19)9-11-15(18)4-2/h14-15,18H,3-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyREWASAAJYCKZKJ-GJZGRUSLSA-N
MW269.43 g/mol
LogP3.50
Rot. Bonds10

About (5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one

(5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one (PubChem CID 59975201) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is (5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one
PubChem CID59975201
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name(5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one
SMILESCCCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)CC
InChIInChI=1S/C16H31NO2/c1-3-5-6-7-8-13-17-14(10-12-16(17)19)9-11-15(18)4-2/h14-15,18H,3-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyREWASAAJYCKZKJ-GJZGRUSLSA-N
XLogP3.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one (CID 59975201) is (5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one is CCCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)CC.
What is the InChIKey of (5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one?
The InChIKey is REWASAAJYCKZKJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H31NO2/c1-3-5-6-7-8-13-17-14(10-12-16(17)19)9-11-15(18)4-2/h14-15,18H,3-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one?
(5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one has a molecular weight of 269.43 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-heptyl-5-[(3S)-3-hydroxypentyl]pyrrolidin-2-one is sourced from PubChem (CID 59975201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).