tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C19H24Cl2N2O3 — CID 59536947

IUPACtert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(NC(=O)c3ccc(Cl)cc3Cl)C2C1
InChIInChI=1S/C19H24Cl2N2O3/c1-19(2,3)26-18(25)23-9-11-4-7-16(14(11)10-23)22-17(24)13-6-5-12(20)8-15(13)21/h5-6,8,11,14,16H,4,7,9-10H2,1-3H3,(H,22,24)
InChIKeyMXANRRGWDLAYGS-UHFFFAOYSA-N
MW399.32 g/mol
LogP4.37
Rot. Bonds2

About tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 59536947) has the molecular formula C19H24Cl2N2O3 and a molecular weight of 399.32 g/mol. Its IUPAC name is tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID59536947
Molecular FormulaC19H24Cl2N2O3
Molecular Weight399.32 g/mol
Exact Mass398.12
IUPAC Nametert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(NC(=O)c3ccc(Cl)cc3Cl)C2C1
InChIInChI=1S/C19H24Cl2N2O3/c1-19(2,3)26-18(25)23-9-11-4-7-16(14(11)10-23)22-17(24)13-6-5-12(20)8-15(13)21/h5-6,8,11,14,16H,4,7,9-10H2,1-3H3,(H,22,24)
InChIKeyMXANRRGWDLAYGS-UHFFFAOYSA-N
XLogP4.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 158684764
tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 126417188
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
tert-butyl (3S,4S)-3-[(2-chloro-4-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 97071930
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl (3S,4R)-3-(5-chloro-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 66695985
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 22143020
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
tert-butyl 4-[[(6-chloropyridazin-3-yl)amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582601
tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 59536947) is tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(NC(=O)c3ccc(Cl)cc3Cl)C2C1.
What is the InChIKey of tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is MXANRRGWDLAYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N2O3/c1-19(2,3)26-18(25)23-9-11-4-7-16(14(11)10-23)22-17(24)13-6-5-12(20)8-15(13)21/h5-6,8,11,14,16H,4,7,9-10H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 399.32 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 59536947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).