5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one

C18H21ClN2O2 — CID 158005992

IUPAC5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
SMILESC=C1CC[C@H](N2Cc3c(ccc(C(C)(C)C)c3Cl)C2=O)C(=O)N1
InChIInChI=1S/C18H21ClN2O2/c1-10-5-8-14(16(22)20-10)21-9-12-11(17(21)23)6-7-13(15(12)19)18(2,3)4/h6-7,14H,1,5,8-9H2,2-4H3,(H,20,22)/t14-/m0/s1
InChIKeyUKUJMOHPPWQKBC-AWEZNQCLSA-N
MW332.83 g/mol
LogP3.39
Rot. Bonds1

About 5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one

5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (PubChem CID 158005992) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
PubChem CID158005992
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
SMILESC=C1CC[C@H](N2Cc3c(ccc(C(C)(C)C)c3Cl)C2=O)C(=O)N1
InChIInChI=1S/C18H21ClN2O2/c1-10-5-8-14(16(22)20-10)21-9-12-11(17(21)23)6-7-13(15(12)19)18(2,3)4/h6-7,14H,1,5,8-9H2,2-4H3,(H,20,22)/t14-/m0/s1
InChIKeyUKUJMOHPPWQKBC-AWEZNQCLSA-N
XLogP3.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 157204603
4-tert-butyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-tert-butyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;7-tert-butyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane
CID 165070721
3-(7-tert-butyl-2,3-dihydroindol-1-yl)-6-methylidenepiperidin-2-one
CID 170079417
5-acetyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 165102713
3-[(4-tert-butylphenoxy)methyl]-5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-4H-thieno[3,4-c]pyrrol-6-one;molecular hydrogen
CID 163855419
4-[(2-chlorophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118498
2-(6-methylidene-2-oxopiperidin-3-yl)-4-(piperidin-4-ylamino)-3H-isoindol-1-one
CID 167471106
5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170208678
6-ethyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167146482
2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonitrile
CID 159442512
4-[[4-[(4-tert-butyltriazol-1-yl)methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118367
5-tert-butyl-7-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 161388015

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (CID 158005992) is 5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is C=C1CC[C@H](N2Cc3c(ccc(C(C)(C)C)c3Cl)C2=O)C(=O)N1.
What is the InChIKey of 5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
The InChIKey is UKUJMOHPPWQKBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-10-5-8-14(16(22)20-10)21-9-12-11(17(21)23)6-7-13(15(12)19)18(2,3)4/h6-7,14H,1,5,8-9H2,2-4H3,(H,20,22)/t14-/m0/s1.
What are the key properties of 5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one has a molecular weight of 332.83 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 158005992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).