tert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate

C22H30Cl2N2O4S — CID 156723281

IUPACtert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate
SMILESCOc1cc(Cl)c(Cl)cc1C(=O)C1CCN(SC2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C22H30Cl2N2O4S/c1-22(2,3)30-21(28)25-8-7-15(13-25)31-26-9-5-14(6-10-26)20(27)16-11-17(23)18(24)12-19(16)29-4/h11-12,14-15H,5-10,13H2,1-4H3
InChIKeyFAJPTLAXQZLKNM-UHFFFAOYSA-N
MW489.47 g/mol
LogP5.55
Rot. Bonds5

About tert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate

tert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate (PubChem CID 156723281) has the molecular formula C22H30Cl2N2O4S and a molecular weight of 489.47 g/mol. Its IUPAC name is tert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate
PubChem CID156723281
Molecular FormulaC22H30Cl2N2O4S
Molecular Weight489.47 g/mol
Exact Mass488.13
IUPAC Nametert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate
SMILESCOc1cc(Cl)c(Cl)cc1C(=O)C1CCN(SC2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C22H30Cl2N2O4S/c1-22(2,3)30-21(28)25-8-7-15(13-25)31-26-9-5-14(6-10-26)20(27)16-11-17(23)18(24)12-19(16)29-4/h11-12,14-15H,5-10,13H2,1-4H3
InChIKeyFAJPTLAXQZLKNM-UHFFFAOYSA-N
XLogP5.55
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl 4-(2-fluoro-3-methoxybenzoyl)piperidine-1-carboxylate
CID 58817684
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
5-chloro-2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 59564264
tert-butyl 3-(2-methoxybenzoyl)piperidine-1-carboxylate
CID 122200687
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
(4-chloro-2,5-dimethoxyphenyl)-cyclopropylmethanone
CID 82268057
(4-chloro-2-methoxy-5-methylphenyl)-cyclopropylmethanone;(5-chloro-2-methoxy-4-methylphenyl)-cyclopropylmethanone;ethane
CID 143337733
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate
CID 59560788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate (CID 156723281) is tert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate is COc1cc(Cl)c(Cl)cc1C(=O)C1CCN(SC2CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate?
The InChIKey is FAJPTLAXQZLKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30Cl2N2O4S/c1-22(2,3)30-21(28)25-8-7-15(13-25)31-26-9-5-14(6-10-26)20(27)16-11-17(23)18(24)12-19(16)29-4/h11-12,14-15H,5-10,13H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate?
tert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate has a molecular weight of 489.47 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4,5-dichloro-2-methoxybenzoyl)piperidin-1-yl]sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156723281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).