cyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate

C36H48FNO6 — CID 161188622

IUPACcyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
SMILESCOC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](C)CF)CC3)[C@@H]2C(=O)Cc2ccc3oc(C(=O)OCC4CC4)cc3c2)CC1
InChIInChI=1S/C36H48FNO6/c1-22(20-37)25-6-8-27(9-7-25)35(40)38-16-15-30(26-10-12-29(42-2)13-11-26)34(38)31(39)18-24-5-14-32-28(17-24)19-33(44-32)36(41)43-21-23-3-4-23/h5,14,17,19,22-23,25-27,29-30,34H,3-4,6-13,15-16,18,20-21H2,1-2H3/t22-,25?,26?,27?,29?,30+,34+/m1/s1
InChIKeyUTKNHQXKTUIHHA-NVCJRPPOSA-N
MW609.78 g/mol
LogP6.95
Rot. Bonds11

About cyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate

cyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate (PubChem CID 161188622) has the molecular formula C36H48FNO6 and a molecular weight of 609.78 g/mol. Its IUPAC name is cyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
PubChem CID161188622
Molecular FormulaC36H48FNO6
Molecular Weight609.78 g/mol
Exact Mass609.35
IUPAC Namecyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
SMILESCOC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](C)CF)CC3)[C@@H]2C(=O)Cc2ccc3oc(C(=O)OCC4CC4)cc3c2)CC1
InChIInChI=1S/C36H48FNO6/c1-22(20-37)25-6-8-27(9-7-25)35(40)38-16-15-30(26-10-12-29(42-2)13-11-26)34(38)31(39)18-24-5-14-32-28(17-24)19-33(44-32)36(41)43-21-23-3-4-23/h5,14,17,19,22-23,25-27,29-30,34H,3-4,6-13,15-16,18,20-21H2,1-2H3/t22-,25?,26?,27?,29?,30+,34+/m1/s1
InChIKeyUTKNHQXKTUIHHA-NVCJRPPOSA-N
XLogP6.95
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.78
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of cyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate (CID 161188622) is cyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for cyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for cyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate is COC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](C)CF)CC3)[C@@H]2C(=O)Cc2ccc3oc(C(=O)OCC4CC4)cc3c2)CC1.
What is the InChIKey of cyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?
The InChIKey is UTKNHQXKTUIHHA-NVCJRPPOSA-N. The full InChI is InChI=1S/C36H48FNO6/c1-22(20-37)25-6-8-27(9-7-25)35(40)38-16-15-30(26-10-12-29(42-2)13-11-26)34(38)31(39)18-24-5-14-32-28(17-24)19-33(44-32)36(41)43-21-23-3-4-23/h5,14,17,19,22-23,25-27,29-30,34H,3-4,6-13,15-16,18,20-21H2,1-2H3/t22-,25?,26?,27?,29?,30+,34+/m1/s1.
What are the key properties of cyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate?
cyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate has a molecular weight of 609.78 g/mol, XLogP of 6.95, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 5-[2-[(2S,3S)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 161188622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).