3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate

C25H30Cl2N2O3 — CID 140934844

IUPAC3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)CCOC(=O)C1CCCN1C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C25H30Cl2N2O3/c1-25(2,3)13-15-32-24(31)21-12-7-14-29(21)22(30)16-17-8-4-5-11-20(17)28-23-18(26)9-6-10-19(23)27/h4-6,8-11,21,28H,7,12-16H2,1-3H3
InChIKeyJVDQCDHBTPIKCU-UHFFFAOYSA-N
MW477.43 g/mol
LogP6.25
Rot. Bonds7

About 3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate

3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 140934844) has the molecular formula C25H30Cl2N2O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is 3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate
PubChem CID140934844
Molecular FormulaC25H30Cl2N2O3
Molecular Weight477.43 g/mol
Exact Mass476.16
IUPAC Name3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)CCOC(=O)C1CCCN1C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C25H30Cl2N2O3/c1-25(2,3)13-15-32-24(31)21-12-7-14-29(21)22(30)16-17-8-4-5-11-20(17)28-23-18(26)9-6-10-19(23)27/h4-6,8-11,21,28H,7,12-16H2,1-3H3
InChIKeyJVDQCDHBTPIKCU-UHFFFAOYSA-N
XLogP6.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2,6-dichloroanilino)phenyl]-1-piperidin-1-ylethanone
CID 12884237
pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695537
heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695529
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545
3-methylbutyl 2-[1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54790008
methyl (2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835759
methyl (2R)-1-[2-(3-hydroxyphenyl)acetyl]piperidine-2-carboxylate
CID 115535987
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
2-(2-chlorophenyl)-1-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94161042
methyl 1-[2-(2,4-dichlorophenyl)acetyl]piperidine-2-carboxylate
CID 115280064
1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane
CID 145111822
pentyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59514929

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate (CID 140934844) is 3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate is CC(C)(C)CCOC(=O)C1CCCN1C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of 3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is JVDQCDHBTPIKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3/c1-25(2,3)13-15-32-24(31)21-12-7-14-29(21)22(30)16-17-8-4-5-11-20(17)28-23-18(26)9-6-10-19(23)27/h4-6,8-11,21,28H,7,12-16H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate?
3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 477.43 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 1-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 140934844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).