benzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate

C26H42N2O11P2 — CID 91524871

IUPACbenzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate
SMILESCCOP(=O)(OCC)C(NC(=O)CCC(=O)OC1CCN(C(=O)OCc2ccccc2)CC1)P(=O)(OCC)OCC
InChIInChI=1S/C26H42N2O11P2/c1-5-35-40(32,36-6-2)25(41(33,37-7-3)38-8-4)27-23(29)14-15-24(30)39-22-16-18-28(19-17-22)26(31)34-20-21-12-10-9-11-13-21/h9-13,22,25H,5-8,14-20H2,1-4H3,(H,27,29)
InChIKeySSHPKVWWTYAGMO-UHFFFAOYSA-N
MW620.57 g/mol
LogP5.04
Rot. Bonds17

About benzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate

benzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate (PubChem CID 91524871) has the molecular formula C26H42N2O11P2 and a molecular weight of 620.57 g/mol. Its IUPAC name is benzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate
PubChem CID91524871
Molecular FormulaC26H42N2O11P2
Molecular Weight620.57 g/mol
Exact Mass620.23
IUPAC Namebenzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate
SMILESCCOP(=O)(OCC)C(NC(=O)CCC(=O)OC1CCN(C(=O)OCc2ccccc2)CC1)P(=O)(OCC)OCC
InChIInChI=1S/C26H42N2O11P2/c1-5-35-40(32,36-6-2)25(41(33,37-7-3)38-8-4)27-23(29)14-15-24(30)39-22-16-18-28(19-17-22)26(31)34-20-21-12-10-9-11-13-21/h9-13,22,25H,5-8,14-20H2,1-4H3,(H,27,29)
InChIKeySSHPKVWWTYAGMO-UHFFFAOYSA-N
XLogP5.04
TPSA156.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
benzyl 4-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 97168111
benzyl 4-(1-hydroxy-3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 71648259
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(difluoromethoxy)piperidine-1-carboxylate
CID 67527865
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
benzyl 4-[[(1S)-1-cyclopropylethyl]carbamoyl]piperidine-1-carboxylate
CID 94177956
benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
CID 175933691

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate (CID 91524871) is benzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate is CCOP(=O)(OCC)C(NC(=O)CCC(=O)OC1CCN(C(=O)OCc2ccccc2)CC1)P(=O)(OCC)OCC.
What is the InChIKey of benzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate?
The InChIKey is SSHPKVWWTYAGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N2O11P2/c1-5-35-40(32,36-6-2)25(41(33,37-7-3)38-8-4)27-23(29)14-15-24(30)39-22-16-18-28(19-17-22)26(31)34-20-21-12-10-9-11-13-21/h9-13,22,25H,5-8,14-20H2,1-4H3,(H,27,29).
What are the key properties of benzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate?
benzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate has a molecular weight of 620.57 g/mol, XLogP of 5.04, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[bis(diethoxyphosphoryl)methylamino]-4-oxobutanoyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 91524871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).