tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate

C21H33F2N3O5 — CID 59205323

IUPACtert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate
SMILESCN(C)C(=O)[C@@H](C1CCC(=O)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C21H33F2N3O5/c1-20(2,3)31-19(30)24-16(18(29)26-11-10-21(22,23)12-26)15(17(28)25(4)5)13-6-8-14(27)9-7-13/h13,15-16H,6-12H2,1-5H3,(H,24,30)/t15-,16-/m0/s1
InChIKeyGESSCQPEMCDROX-HOTGVXAUSA-N
MW445.51 g/mol
LogP2.21
Rot. Bonds5

About tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate (PubChem CID 59205323) has the molecular formula C21H33F2N3O5 and a molecular weight of 445.51 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate
PubChem CID59205323
Molecular FormulaC21H33F2N3O5
Molecular Weight445.51 g/mol
Exact Mass445.24
IUPAC Nametert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate
SMILESCN(C)C(=O)[C@@H](C1CCC(=O)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C21H33F2N3O5/c1-20(2,3)31-19(30)24-16(18(29)26-11-10-21(22,23)12-26)15(17(28)25(4)5)13-6-8-14(27)9-7-13/h13,15-16H,6-12H2,1-5H3,(H,24,30)/t15-,16-/m0/s1
InChIKeyGESSCQPEMCDROX-HOTGVXAUSA-N
XLogP2.21
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate (CID 59205323) is tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate is CN(C)C(=O)[C@@H](C1CCC(=O)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate?
The InChIKey is GESSCQPEMCDROX-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H33F2N3O5/c1-20(2,3)31-19(30)24-16(18(29)26-11-10-21(22,23)12-26)15(17(28)25(4)5)13-6-8-14(27)9-7-13/h13,15-16H,6-12H2,1-5H3,(H,24,30)/t15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate has a molecular weight of 445.51 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate is sourced from PubChem (CID 59205323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).