[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane

C22H40N2O6S — CID 158117895

IUPAC[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane
SMILESC.C.O=C1CO[C@@H]2CCN(C(=O)[C@H](CC3CCCCC3)OC(=O)N3CCOCC3)[C@H]12.S
InChIInChI=1S/C20H30N2O6.2CH4.H2S/c23-15-13-27-16-6-7-22(18(15)16)19(24)17(12-14-4-2-1-3-5-14)28-20(25)21-8-10-26-11-9-21;;;/h14,16-18H,1-13H2;2*1H4;1H2/t16-,17+,18-;;;/m1.../s1
InChIKeyFRGADBWJWXPXLI-SXUKRWPUSA-N
MW460.64 g/mol
LogP2.75
Rot. Bonds4

About [(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane

[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane (PubChem CID 158117895) has the molecular formula C22H40N2O6S and a molecular weight of 460.64 g/mol. Its IUPAC name is [(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane.

Molecular Properties

Compound Name[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane
PubChem CID158117895
Molecular FormulaC22H40N2O6S
Molecular Weight460.64 g/mol
Exact Mass460.26
IUPAC Name[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane
SMILESC.C.O=C1CO[C@@H]2CCN(C(=O)[C@H](CC3CCCCC3)OC(=O)N3CCOCC3)[C@H]12.S
InChIInChI=1S/C20H30N2O6.2CH4.H2S/c23-15-13-27-16-6-7-22(18(15)16)19(24)17(12-14-4-2-1-3-5-14)28-20(25)21-8-10-26-11-9-21;;;/h14,16-18H,1-13H2;2*1H4;1H2/t16-,17+,18-;;;/m1.../s1
InChIKeyFRGADBWJWXPXLI-SXUKRWPUSA-N
XLogP2.75
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.64
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane with MolForge

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Related Compounds

[4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl] morpholine-4-carboxylate
CID 69049862
2-(cyclohexylmethyl)-4-morpholin-4-yl-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)butane-1,4-dione
CID 69049826
(2R)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-2-(cyclohexylmethyl)-4-morpholin-4-ylbutane-1,4-dione
CID 59791703
[3-cyclohexyl-1-[[(2S,3R)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 158533309
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]benzamide;methane;sulfane
CID 159475204
[(2S)-3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl] morpholine-4-carboxylate
CID 59414047
(3-cyclohexyl-1-morpholin-4-yl-1-oxopropan-2-yl) carbamate
CID 70335727
N-[1-cyclopentyl-3-oxo-2-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]morpholine-4-carboxamide
CID 90895344
N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclohexyl-1-oxopropan-2-yl]furan-3-carboxamide;sulfane
CID 159749756
N-[(2S)-1-[(3aS,7aR)-3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl]-3-cyclopentyl-1-oxopropan-2-yl]furan-3-carboxamide;methane;sulfane
CID 159867629
(2S)-3-cyclohexyl-2-hydroxy-1-morpholin-4-ylpropan-1-one
CID 59949122
N-[(2S)-3-cyclohexyl-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]thiophene-3-carboxamide
CID 91597441

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane?
The IUPAC name of [(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane (CID 158117895) is [(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane.
What is the SMILES notation for [(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane?
The canonical SMILES for [(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane is C.C.O=C1CO[C@@H]2CCN(C(=O)[C@H](CC3CCCCC3)OC(=O)N3CCOCC3)[C@H]12.S.
What is the InChIKey of [(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane?
The InChIKey is FRGADBWJWXPXLI-SXUKRWPUSA-N. The full InChI is InChI=1S/C20H30N2O6.2CH4.H2S/c23-15-13-27-16-6-7-22(18(15)16)19(24)17(12-14-4-2-1-3-5-14)28-20(25)21-8-10-26-11-9-21;;;/h14,16-18H,1-13H2;2*1H4;1H2/t16-,17+,18-;;;/m1.../s1.
What are the key properties of [(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane?
[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane has a molecular weight of 460.64 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-cyclohexyl-1-oxopropan-2-yl] morpholine-4-carboxylate;methane;sulfane is sourced from PubChem (CID 158117895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).