(4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one

C14H21NO — CID 155223262

IUPAC(4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC1C=CC=CC1[C@@H]1NC(=O)C[C@H]1C(C)C
InChIInChI=1S/C14H21NO/c1-9(2)12-8-13(16)15-14(12)11-7-5-4-6-10(11)3/h4-7,9-12,14H,8H2,1-3H3,(H,15,16)/t10?,11?,12-,14-/m0/s1
InChIKeyKZIVYEKTKKCYDU-BUCSNLDVSA-N
MW219.33 g/mol
LogP2.53
Rot. Bonds2

About (4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one

(4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one (PubChem CID 155223262) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one
PubChem CID155223262
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC1C=CC=CC1[C@@H]1NC(=O)C[C@H]1C(C)C
InChIInChI=1S/C14H21NO/c1-9(2)12-8-13(16)15-14(12)11-7-5-4-6-10(11)3/h4-7,9-12,14H,8H2,1-3H3,(H,15,16)/t10?,11?,12-,14-/m0/s1
InChIKeyKZIVYEKTKKCYDU-BUCSNLDVSA-N
XLogP2.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one (CID 155223262) is (4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one is CC1C=CC=CC1[C@@H]1NC(=O)C[C@H]1C(C)C.
What is the InChIKey of (4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is KZIVYEKTKKCYDU-BUCSNLDVSA-N. The full InChI is InChI=1S/C14H21NO/c1-9(2)12-8-13(16)15-14(12)11-7-5-4-6-10(11)3/h4-7,9-12,14H,8H2,1-3H3,(H,15,16)/t10?,11?,12-,14-/m0/s1.
What are the key properties of (4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one?
(4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 219.33 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(6-methylcyclohexa-2,4-dien-1-yl)-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 155223262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).