[1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate

C38H44N2O7 — CID 158177930

IUPAC[1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
SMILESC=C(OC)C1(OC(=O)c2cccn2[C@H](C)c2ccccc2)CC1.COC(=O)[C@H](OC(=O)c1cccn1[C@H](C)c1ccccc1)C(C)C
InChIInChI=1S/C19H23NO4.C19H21NO3/c1-13(2)17(19(22)23-4)24-18(21)16-11-8-12-20(16)14(3)15-9-6-5-7-10-15;1-14(16-8-5-4-6-9-16)20-13-7-10-17(20)18(21)23-19(11-12-19)15(2)22-3/h5-14,17H,1-4H3;4-10,13-14H,2,11-12H2,1,3H3/t14-,17-;14-/m11/s1
InChIKeyFYFNQYJGLMUHMN-ULRBRMGUSA-N
MW640.78 g/mol
LogP7.40
Rot. Bonds12

About [1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate

[1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate (PubChem CID 158177930) has the molecular formula C38H44N2O7 and a molecular weight of 640.78 g/mol. Its IUPAC name is [1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
PubChem CID158177930
Molecular FormulaC38H44N2O7
Molecular Weight640.78 g/mol
Exact Mass640.31
IUPAC Name[1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
SMILESC=C(OC)C1(OC(=O)c2cccn2[C@H](C)c2ccccc2)CC1.COC(=O)[C@H](OC(=O)c1cccn1[C@H](C)c1ccccc1)C(C)C
InChIInChI=1S/C19H23NO4.C19H21NO3/c1-13(2)17(19(22)23-4)24-18(21)16-11-8-12-20(16)14(3)15-9-6-5-7-10-15;1-14(16-8-5-4-6-9-16)20-13-7-10-17(20)18(21)23-19(11-12-19)15(2)22-3/h5-14,17H,1-4H3;4-10,13-14H,2,11-12H2,1,3H3/t14-,17-;14-/m11/s1
InChIKeyFYFNQYJGLMUHMN-ULRBRMGUSA-N
XLogP7.40
TPSA97.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.78
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
The IUPAC name of [1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate (CID 158177930) is [1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate.
What is the SMILES notation for [1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
The canonical SMILES for [1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate is C=C(OC)C1(OC(=O)c2cccn2[C@H](C)c2ccccc2)CC1.COC(=O)[C@H](OC(=O)c1cccn1[C@H](C)c1ccccc1)C(C)C.
What is the InChIKey of [1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
The InChIKey is FYFNQYJGLMUHMN-ULRBRMGUSA-N. The full InChI is InChI=1S/C19H23NO4.C19H21NO3/c1-13(2)17(19(22)23-4)24-18(21)16-11-8-12-20(16)14(3)15-9-6-5-7-10-15;1-14(16-8-5-4-6-9-16)20-13-7-10-17(20)18(21)23-19(11-12-19)15(2)22-3/h5-14,17H,1-4H3;4-10,13-14H,2,11-12H2,1,3H3/t14-,17-;14-/m11/s1.
What are the key properties of [1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate?
[1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate has a molecular weight of 640.78 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-methoxyethenyl)cyclopropyl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl] 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 158177930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).