tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate

C23H31Cl2N3O4 — CID 90675577

IUPACtert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C(=O)[C@@H]2CCC(=O)N2Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C23H31Cl2N3O4/c1-23(2,3)32-22(31)26-13-15-9-11-27(12-10-15)21(30)19-7-8-20(29)28(19)14-16-17(24)5-4-6-18(16)25/h4-6,15,19H,7-14H2,1-3H3,(H,26,31)/t19-/m0/s1
InChIKeyRHOTZPKPLSMIQP-IBGZPJMESA-N
MW484.42 g/mol
LogP4.25
Rot. Bonds5

About tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate (PubChem CID 90675577) has the molecular formula C23H31Cl2N3O4 and a molecular weight of 484.42 g/mol. Its IUPAC name is tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate
PubChem CID90675577
Molecular FormulaC23H31Cl2N3O4
Molecular Weight484.42 g/mol
Exact Mass483.17
IUPAC Nametert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C(=O)[C@@H]2CCC(=O)N2Cc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C23H31Cl2N3O4/c1-23(2,3)32-22(31)26-13-15-9-11-27(12-10-15)21(30)19-7-8-20(29)28(19)14-16-17(24)5-4-6-18(16)25/h4-6,15,19H,7-14H2,1-3H3,(H,26,31)/t19-/m0/s1
InChIKeyRHOTZPKPLSMIQP-IBGZPJMESA-N
XLogP4.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate with MolForge

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Related Compounds

1-Benzyl-N-{3-[4-(2,6-Dichlorophenyl)piperidin-1-Yl]propyl}-D-Prolinamide
CID 25001412
Gsk1370319A
CID 67461788
N-(2-chloro-4-fluorobenzyl)-1-isopropyl-5-oxoprolinamide
CID 20968164
Tert-Butyl {(3s,5r)-5-[cyclopropyl(2,3-Dichlorobenzyl)carbamoyl]piperidin-3-Yl}carbamate
CID 78350457
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1-methylethyl)-5-oxo-prolinamide
CID 49864875
N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-5-oxoprolinamide
CID 49864911
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1-propylpyrrolidine-2-carboxamide
CID 49864912
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 49864913
N-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1-(phenylmethyl)prolinamide
CID 49864914
(2S)-N-[(2-chlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 49864948
(2S)-N-[(2,4-dichlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 49865007
N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-5-oxo-D-prolinamide
CID 49865054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate (CID 90675577) is tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(C(=O)[C@@H]2CCC(=O)N2Cc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is RHOTZPKPLSMIQP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H31Cl2N3O4/c1-23(2,3)32-22(31)26-13-15-9-11-27(12-10-15)21(30)19-7-8-20(29)28(19)14-16-17(24)5-4-6-18(16)25/h4-6,15,19H,7-14H2,1-3H3,(H,26,31)/t19-/m0/s1.
What are the key properties of tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 484.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(2S)-1-[(2,6-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 90675577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).