tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-2-yl]carbamate

C21H36FN3O5 — CID 59205302

IUPACtert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-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/C21H36FN3O5/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/h13-17,26H,6-12H2,1-5H3,(H,23,29)/t13?,14-,15?,16-,17-/m0/s1
InChIKeyDGCSBOUYBSVMEG-LZYVMWMOSA-N
MW429.53 g/mol
LogP1.71
Rot. Bonds5

About tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-2-yl]carbamate (PubChem CID 59205302) has the molecular formula C21H36FN3O5 and a molecular weight of 429.53 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-2-yl]carbamate
PubChem CID59205302
Molecular FormulaC21H36FN3O5
Molecular Weight429.53 g/mol
Exact Mass429.26
IUPAC Nametert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-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/C21H36FN3O5/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/h13-17,26H,6-12H2,1-5H3,(H,23,29)/t13?,14-,15?,16-,17-/m0/s1
InChIKeyDGCSBOUYBSVMEG-LZYVMWMOSA-N
XLogP1.71
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-2-yl]carbamate (CID 59205302) is tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-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]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is DGCSBOUYBSVMEG-LZYVMWMOSA-N. The full InChI is InChI=1S/C21H36FN3O5/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/h13-17,26H,6-12H2,1-5H3,(H,23,29)/t13?,14-,15?,16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 429.53 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 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]-3-(4-hydroxycyclohexyl)-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 59205302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).