bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid

C44H62N12O14 — CID 173411863

IUPACbis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid
SMILESCCn1nnn(CCN2CCC(C(=O)OC)(N(OCc3ccccc3)C(C)=O)CC2)c1=O.CCn1nnn(CCN2CCC(C(=O)OC)(N(OCc3ccccc3)C(C)=O)CC2)c1=O.O=C(O)C(=O)O
InChIInChI=1S/2C21H30N6O5.C2H2O4/c2*1-4-25-20(30)26(23-22-25)15-14-24-12-10-21(11-13-24,19(29)31-3)27(17(2)28)32-16-18-8-6-5-7-9-18;3-1(4)2(5)6/h2*5-9H,4,10-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyWMDBHRLHJPNBNE-UHFFFAOYSA-N
MW983.05 g/mol
LogP0.05
Rot. Bonds18

About bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid

bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid (PubChem CID 173411863) has the molecular formula C44H62N12O14 and a molecular weight of 983.05 g/mol. Its IUPAC name is bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid.

Molecular Properties

Compound Namebis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid
PubChem CID173411863
Molecular FormulaC44H62N12O14
Molecular Weight983.05 g/mol
Exact Mass982.45
IUPAC Namebis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid
SMILESCCn1nnn(CCN2CCC(C(=O)OC)(N(OCc3ccccc3)C(C)=O)CC2)c1=O.CCn1nnn(CCN2CCC(C(=O)OC)(N(OCc3ccccc3)C(C)=O)CC2)c1=O.O=C(O)C(=O)O
InChIInChI=1S/2C21H30N6O5.C2H2O4/c2*1-4-25-20(30)26(23-22-25)15-14-24-12-10-21(11-13-24,19(29)31-3)27(17(2)28)32-16-18-8-6-5-7-9-18;3-1(4)2(5)6/h2*5-9H,4,10-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyWMDBHRLHJPNBNE-UHFFFAOYSA-N
XLogP0.05
TPSA298.18 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.05
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid?
The IUPAC name of bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid (CID 173411863) is bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid.
What is the SMILES notation for bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid?
The canonical SMILES for bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid is CCn1nnn(CCN2CCC(C(=O)OC)(N(OCc3ccccc3)C(C)=O)CC2)c1=O.CCn1nnn(CCN2CCC(C(=O)OC)(N(OCc3ccccc3)C(C)=O)CC2)c1=O.O=C(O)C(=O)O.
What is the InChIKey of bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid?
The InChIKey is WMDBHRLHJPNBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H30N6O5.C2H2O4/c2*1-4-25-20(30)26(23-22-25)15-14-24-12-10-21(11-13-24,19(29)31-3)27(17(2)28)32-16-18-8-6-5-7-9-18;3-1(4)2(5)6/h2*5-9H,4,10-16H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid?
bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid has a molecular weight of 983.05 g/mol, XLogP of 0.05, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl 4-[acetyl(phenylmethoxy)amino]-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]piperidine-4-carboxylate);oxalic acid is sourced from PubChem (CID 173411863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).