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

C21H34FN3O5 — CID 59205312

IUPACtert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-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)N1CC[C@H](F)C1
InChIInChI=1S/C21H34FN3O5/c1-21(2,3)30-20(29)23-17(19(28)25-11-10-14(22)12-25)16(18(27)24(4)5)13-6-8-15(26)9-7-13/h13-14,16-17H,6-12H2,1-5H3,(H,23,29)/t14-,16-,17-/m0/s1
InChIKeyGULDMJNJTOQSMF-XIRDDKMYSA-N
MW427.52 g/mol
LogP1.91
Rot. Bonds5

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

tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate (PubChem CID 59205312) has the molecular formula C21H34FN3O5 and a molecular weight of 427.52 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate
PubChem CID59205312
Molecular FormulaC21H34FN3O5
Molecular Weight427.52 g/mol
Exact Mass427.25
IUPAC Nametert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-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)N1CC[C@H](F)C1
InChIInChI=1S/C21H34FN3O5/c1-21(2,3)30-20(29)23-17(19(28)25-11-10-14(22)12-25)16(18(27)24(4)5)13-6-8-15(26)9-7-13/h13-14,16-17H,6-12H2,1-5H3,(H,23,29)/t14-,16-,17-/m0/s1
InChIKeyGULDMJNJTOQSMF-XIRDDKMYSA-N
XLogP1.91
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-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)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate (CID 59205312) is tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-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)N1CC[C@H](F)C1.
What is the InChIKey of tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate?
The InChIKey is GULDMJNJTOQSMF-XIRDDKMYSA-N. The full InChI is InChI=1S/C21H34FN3O5/c1-21(2,3)30-20(29)23-17(19(28)25-11-10-14(22)12-25)16(18(27)24(4)5)13-6-8-15(26)9-7-13/h13-14,16-17H,6-12H2,1-5H3,(H,23,29)/t14-,16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate has a molecular weight of 427.52 g/mol, XLogP of 1.91, 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)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-(4-oxocyclohexyl)butan-2-yl]carbamate is sourced from PubChem (CID 59205312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).