[1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H36F2N2O6S — CID 59389218

IUPAC[1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCC1(O)CC2CCC(C1)N2C(=O)OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C27H36F2N2O6S/c1-2-26(33)13-20-5-6-21(14-26)30(20)25(32)37-27(7-8-27)24-16-36-15-22(9-17-3-4-17)31(24)38(34,35)23-11-18(28)10-19(29)12-23/h10-12,17,20-22,24,33H,2-9,13-16H2,1H3/t20?,21?,22-,24-,26?/m1/s1
InChIKeyNHQQQGCXVXKYOR-ZRKIOAQXSA-N
MW554.66 g/mol
LogP3.96
Rot. Bonds7

About [1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59389218) has the molecular formula C27H36F2N2O6S and a molecular weight of 554.66 g/mol. Its IUPAC name is [1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name[1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID59389218
Molecular FormulaC27H36F2N2O6S
Molecular Weight554.66 g/mol
Exact Mass554.23
IUPAC Name[1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCC1(O)CC2CCC(C1)N2C(=O)OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C27H36F2N2O6S/c1-2-26(33)13-20-5-6-21(14-26)30(20)25(32)37-27(7-8-27)24-16-36-15-22(9-17-3-4-17)31(24)38(34,35)23-11-18(28)10-19(29)12-23/h10-12,17,20-22,24,33H,2-9,13-16H2,1H3/t20?,21?,22-,24-,26?/m1/s1
InChIKeyNHQQQGCXVXKYOR-ZRKIOAQXSA-N
XLogP3.96
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of [1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59389218) is [1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for [1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for [1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CCC1(O)CC2CCC(C1)N2C(=O)OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of [1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NHQQQGCXVXKYOR-ZRKIOAQXSA-N. The full InChI is InChI=1S/C27H36F2N2O6S/c1-2-26(33)13-20-5-6-21(14-26)30(20)25(32)37-27(7-8-27)24-16-36-15-22(9-17-3-4-17)31(24)38(34,35)23-11-18(28)10-19(29)12-23/h10-12,17,20-22,24,33H,2-9,13-16H2,1H3/t20?,21?,22-,24-,26?/m1/s1.
What are the key properties of [1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
[1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 554.66 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,5R)-5-(cyclopropylmethyl)-4-(3,5-difluorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59389218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).