[(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate

C31H39FN2O7 — CID 163822615

IUPAC[(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)N(C)C1(C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)OCc2ccccc2)CC1C(C)(C)F
InChIInChI=1S/C31H39FN2O7/c1-5-39-29(37)33(4)31(20-26(31)30(2,3)32)28(36)41-25(27(35)40-21-23-9-7-6-8-10-23)19-22-11-13-24(14-12-22)34-15-17-38-18-16-34/h6-14,25-26H,5,15-21H2,1-4H3/t25-,26?,31?/m1/s1
InChIKeyNWSBTRVOCPBNQU-ANTXIRGESA-N
MW570.66 g/mol
LogP4.32
Rot. Bonds11

About [(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate

[(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate (PubChem CID 163822615) has the molecular formula C31H39FN2O7 and a molecular weight of 570.66 g/mol. Its IUPAC name is [(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate
PubChem CID163822615
Molecular FormulaC31H39FN2O7
Molecular Weight570.66 g/mol
Exact Mass570.27
IUPAC Name[(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)N(C)C1(C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)OCc2ccccc2)CC1C(C)(C)F
InChIInChI=1S/C31H39FN2O7/c1-5-39-29(37)33(4)31(20-26(31)30(2,3)32)28(36)41-25(27(35)40-21-23-9-7-6-8-10-23)19-22-11-13-24(14-12-22)34-15-17-38-18-16-34/h6-14,25-26H,5,15-21H2,1-4H3/t25-,26?,31?/m1/s1
InChIKeyNWSBTRVOCPBNQU-ANTXIRGESA-N
XLogP4.32
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of [(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate (CID 163822615) is [(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for [(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for [(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate is CCOC(=O)N(C)C1(C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)OCc2ccccc2)CC1C(C)(C)F.
What is the InChIKey of [(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate?
The InChIKey is NWSBTRVOCPBNQU-ANTXIRGESA-N. The full InChI is InChI=1S/C31H39FN2O7/c1-5-39-29(37)33(4)31(20-26(31)30(2,3)32)28(36)41-25(27(35)40-21-23-9-7-6-8-10-23)19-22-11-13-24(14-12-22)34-15-17-38-18-16-34/h6-14,25-26H,5,15-21H2,1-4H3/t25-,26?,31?/m1/s1.
What are the key properties of [(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate?
[(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate has a molecular weight of 570.66 g/mol, XLogP of 4.32, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-morpholin-4-ylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl] 1-[ethoxycarbonyl(methyl)amino]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 163822615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).