tert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate

C24H37N2O8P — CID 87114113

IUPACtert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate
SMILESCOP(=O)(CC(=O)C(CC1CCCN(C(=O)OC(C)(C)C)C1)NC(=O)OCc1ccccc1)OC
InChIInChI=1S/C24H37N2O8P/c1-24(2,3)34-23(29)26-13-9-12-19(15-26)14-20(21(27)17-35(30,31-4)32-5)25-22(28)33-16-18-10-7-6-8-11-18/h6-8,10-11,19-20H,9,12-17H2,1-5H3,(H,25,28)
InChIKeyFOKLYLCELJTRMT-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.37
Rot. Bonds10

About tert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate

tert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate (PubChem CID 87114113) has the molecular formula C24H37N2O8P and a molecular weight of 512.54 g/mol. Its IUPAC name is tert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate
PubChem CID87114113
Molecular FormulaC24H37N2O8P
Molecular Weight512.54 g/mol
Exact Mass512.23
IUPAC Nametert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate
SMILESCOP(=O)(CC(=O)C(CC1CCCN(C(=O)OC(C)(C)C)C1)NC(=O)OCc1ccccc1)OC
InChIInChI=1S/C24H37N2O8P/c1-24(2,3)34-23(29)26-13-9-12-19(15-26)14-20(21(27)17-35(30,31-4)32-5)25-22(28)33-16-18-10-7-6-8-11-18/h6-8,10-11,19-20H,9,12-17H2,1-5H3,(H,25,28)
InChIKeyFOKLYLCELJTRMT-UHFFFAOYSA-N
XLogP4.37
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate
CID 54099227
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 93077885
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 67469833
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
CID 7021151
tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl)carbamate
CID 21062213
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate (CID 87114113) is tert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate is COP(=O)(CC(=O)C(CC1CCCN(C(=O)OC(C)(C)C)C1)NC(=O)OCc1ccccc1)OC.
What is the InChIKey of tert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate?
The InChIKey is FOKLYLCELJTRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N2O8P/c1-24(2,3)34-23(29)26-13-9-12-19(15-26)14-20(21(27)17-35(30,31-4)32-5)25-22(28)33-16-18-10-7-6-8-11-18/h6-8,10-11,19-20H,9,12-17H2,1-5H3,(H,25,28).
What are the key properties of tert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate?
tert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate has a molecular weight of 512.54 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 87114113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).