benzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid

C66H72N6O9 — CID 159661066

IUPACbenzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid
SMILESNc1cccc(C(=O)N2CCC(c3cccc(CNC(=O)OCc4ccccc4)c3)CC2)c1.O=C(C=C1CCC1)Nc1cccc(C(=O)N2CCC(c3cccc(CNC(=O)OCc4ccccc4)c3)CC2)c1.O=C(O)C=C1CCC1
InChIInChI=1S/C33H35N3O4.C27H29N3O3.C6H8O2/c37-31(20-24-9-4-10-24)35-30-14-6-13-29(21-30)32(38)36-17-15-27(16-18-36)28-12-5-11-26(19-28)22-34-33(39)40-23-25-7-2-1-3-8-25;28-25-11-5-10-24(17-25)26(31)30-14-12-22(13-15-30)23-9-4-8-21(16-23)18-29-27(32)33-19-20-6-2-1-3-7-20;7-6(8)4-5-2-1-3-5/h1-3,5-8,11-14,19-21,27H,4,9-10,15-18,22-23H2,(H,34,39)(H,35,37);1-11,16-17,22H,12-15,18-19,28H2,(H,29,32);4H,1-3H2,(H,7,8)
InChIKeyMSUQSVXAAFUPBN-UHFFFAOYSA-N
MW1093.33 g/mol
LogP12.08
Rot. Bonds15

About benzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid

benzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid (PubChem CID 159661066) has the molecular formula C66H72N6O9 and a molecular weight of 1093.33 g/mol. Its IUPAC name is benzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid.

Molecular Properties

Compound Namebenzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid
PubChem CID159661066
Molecular FormulaC66H72N6O9
Molecular Weight1093.33 g/mol
Exact Mass1092.54
IUPAC Namebenzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid
SMILESNc1cccc(C(=O)N2CCC(c3cccc(CNC(=O)OCc4ccccc4)c3)CC2)c1.O=C(C=C1CCC1)Nc1cccc(C(=O)N2CCC(c3cccc(CNC(=O)OCc4ccccc4)c3)CC2)c1.O=C(O)C=C1CCC1
InChIInChI=1S/C33H35N3O4.C27H29N3O3.C6H8O2/c37-31(20-24-9-4-10-24)35-30-14-6-13-29(21-30)32(38)36-17-15-27(16-18-36)28-12-5-11-26(19-28)22-34-33(39)40-23-25-7-2-1-3-8-25;28-25-11-5-10-24(17-25)26(31)30-14-12-22(13-15-30)23-9-4-8-21(16-23)18-29-27(32)33-19-20-6-2-1-3-7-20;7-6(8)4-5-2-1-3-5/h1-3,5-8,11-14,19-21,27H,4,9-10,15-18,22-23H2,(H,34,39)(H,35,37);1-11,16-17,22H,12-15,18-19,28H2,(H,29,32);4H,1-3H2,(H,7,8)
InChIKeyMSUQSVXAAFUPBN-UHFFFAOYSA-N
XLogP12.08
TPSA209.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.33
LogP ≤ 512.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid?
The IUPAC name of benzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid (CID 159661066) is benzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid.
What is the SMILES notation for benzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid?
The canonical SMILES for benzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid is Nc1cccc(C(=O)N2CCC(c3cccc(CNC(=O)OCc4ccccc4)c3)CC2)c1.O=C(C=C1CCC1)Nc1cccc(C(=O)N2CCC(c3cccc(CNC(=O)OCc4ccccc4)c3)CC2)c1.O=C(O)C=C1CCC1.
What is the InChIKey of benzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid?
The InChIKey is MSUQSVXAAFUPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4.C27H29N3O3.C6H8O2/c37-31(20-24-9-4-10-24)35-30-14-6-13-29(21-30)32(38)36-17-15-27(16-18-36)28-12-5-11-26(19-28)22-34-33(39)40-23-25-7-2-1-3-8-25;28-25-11-5-10-24(17-25)26(31)30-14-12-22(13-15-30)23-9-4-8-21(16-23)18-29-27(32)33-19-20-6-2-1-3-7-20;7-6(8)4-5-2-1-3-5/h1-3,5-8,11-14,19-21,27H,4,9-10,15-18,22-23H2,(H,34,39)(H,35,37);1-11,16-17,22H,12-15,18-19,28H2,(H,29,32);4H,1-3H2,(H,7,8).
What are the key properties of benzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid?
benzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid has a molecular weight of 1093.33 g/mol, XLogP of 12.08, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid is sourced from PubChem (CID 159661066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).