[[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate

C30H35N3O9 — CID 54076506

IUPAC[[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate
SMILESCCOC(=O)COC1CCN(C(=O)[C@H](C)CC(=O)c2ccc(C=NNC(=O)OCOC(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C30H35N3O9/c1-3-39-27(35)19-40-25-13-15-33(16-14-25)28(36)21(2)17-26(34)23-11-9-22(10-12-23)18-31-32-30(38)42-20-41-29(37)24-7-5-4-6-8-24/h4-12,18,21,25H,3,13-17,19-20H2,1-2H3,(H,32,38)/t21-/m1/s1
InChIKeyMKBQNZJYCVTJPX-OAQYLSRUSA-N
MW581.62 g/mol
LogP3.34
Rot. Bonds13

About [[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate

[[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate (PubChem CID 54076506) has the molecular formula C30H35N3O9 and a molecular weight of 581.62 g/mol. Its IUPAC name is [[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate.

Molecular Properties

Compound Name[[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate
PubChem CID54076506
Molecular FormulaC30H35N3O9
Molecular Weight581.62 g/mol
Exact Mass581.24
IUPAC Name[[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate
SMILESCCOC(=O)COC1CCN(C(=O)[C@H](C)CC(=O)c2ccc(C=NNC(=O)OCOC(=O)c3ccccc3)cc2)CC1
InChIInChI=1S/C30H35N3O9/c1-3-39-27(35)19-40-25-13-15-33(16-14-25)28(36)21(2)17-26(34)23-11-9-22(10-12-23)18-31-32-30(38)42-20-41-29(37)24-7-5-4-6-8-24/h4-12,18,21,25H,3,13-17,19-20H2,1-2H3,(H,32,38)/t21-/m1/s1
InChIKeyMKBQNZJYCVTJPX-OAQYLSRUSA-N
XLogP3.34
TPSA149.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate?
The IUPAC name of [[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate (CID 54076506) is [[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate.
What is the SMILES notation for [[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate?
The canonical SMILES for [[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate is CCOC(=O)COC1CCN(C(=O)[C@H](C)CC(=O)c2ccc(C=NNC(=O)OCOC(=O)c3ccccc3)cc2)CC1.
What is the InChIKey of [[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate?
The InChIKey is MKBQNZJYCVTJPX-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H35N3O9/c1-3-39-27(35)19-40-25-13-15-33(16-14-25)28(36)21(2)17-26(34)23-11-9-22(10-12-23)18-31-32-30(38)42-20-41-29(37)24-7-5-4-6-8-24/h4-12,18,21,25H,3,13-17,19-20H2,1-2H3,(H,32,38)/t21-/m1/s1.
What are the key properties of [[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate?
[[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate has a molecular weight of 581.62 g/mol, XLogP of 3.34, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(3R)-4-[4-(2-ethoxy-2-oxoethoxy)piperidin-1-yl]-3-methyl-4-oxobutanoyl]phenyl]methylideneamino]carbamoyloxymethyl benzoate is sourced from PubChem (CID 54076506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).