[(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate

C19H28ClNO3 — CID 162810916

IUPAC[(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate
SMILESC=C(C/C=C/C=C/Cl)C[C@@H](OC(=O)[C@@H]1CCC(=O)N1C)C(C)(C)C
InChIInChI=1S/C19H28ClNO3/c1-14(9-7-6-8-12-20)13-16(19(2,3)4)24-18(23)15-10-11-17(22)21(15)5/h6-8,12,15-16H,1,9-11,13H2,2-5H3/b7-6+,12-8+/t15-,16+/m0/s1
InChIKeyPBUCOVRNOZGUGN-ZNRSUNCHSA-N
MW353.89 g/mol
LogP4.21
Rot. Bonds7

About [(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate

[(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 162810916) has the molecular formula C19H28ClNO3 and a molecular weight of 353.89 g/mol. Its IUPAC name is [(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID162810916
Molecular FormulaC19H28ClNO3
Molecular Weight353.89 g/mol
Exact Mass353.18
IUPAC Name[(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate
SMILESC=C(C/C=C/C=C/Cl)C[C@@H](OC(=O)[C@@H]1CCC(=O)N1C)C(C)(C)C
InChIInChI=1S/C19H28ClNO3/c1-14(9-7-6-8-12-20)13-16(19(2,3)4)24-18(23)15-10-11-17(22)21(15)5/h6-8,12,15-16H,1,9-11,13H2,2-5H3/b7-6+,12-8+/t15-,16+/m0/s1
InChIKeyPBUCOVRNOZGUGN-ZNRSUNCHSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2-dimethylhexan-3-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 175349118
prop-2-ynyl (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate
CID 131182780
N-(1-methoxy-2-methylpropan-2-yl)-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 136533103
tetrakis((2R)-1-methyl-5-oxopyrrolidine-2-carboxylic acid);bis(rhodium)
CID 11297246
5-[3-(difluoromethoxy)azetidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 154807639
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-oxopyrrolidine-2-carboxylic acid
CID 112590083
methyl 2-[[(2S)-1-methyl-6-oxopiperidine-2-carbonyl]amino]acetate
CID 101272344
1-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 110687297
(6-methyl-4-oxo-1H-pyridazin-3-yl)methyl (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate
CID 154807735
N-[[2-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 162555052
tert-butyl (2S)-5-oxo-1-[(1E,3E)-penta-1,3-dienyl]pyrrolidine-2-carboxylate
CID 101229570
N-(4-acetamidophenyl)-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 110687377

Frequently Asked Questions

What is the IUPAC name of [(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate (CID 162810916) is [(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate is C=C(C/C=C/C=C/Cl)C[C@@H](OC(=O)[C@@H]1CCC(=O)N1C)C(C)(C)C.
What is the InChIKey of [(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is PBUCOVRNOZGUGN-ZNRSUNCHSA-N. The full InChI is InChI=1S/C19H28ClNO3/c1-14(9-7-6-8-12-20)13-16(19(2,3)4)24-18(23)15-10-11-17(22)21(15)5/h6-8,12,15-16H,1,9-11,13H2,2-5H3/b7-6+,12-8+/t15-,16+/m0/s1.
What are the key properties of [(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate?
[(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 353.89 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7E,9E)-10-chloro-2,2-dimethyl-5-methylidenedeca-7,9-dien-3-yl] (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 162810916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).