tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate

C22H34NO7P — CID 102475270

IUPACtert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate
SMILESCCOP(=O)(OCC)[C@]1([C@H](NC(=O)OC(C)(C)C)c2cccc(OC)c2)CCCC1=O
InChIInChI=1S/C22H34NO7P/c1-7-28-31(26,29-8-2)22(14-10-13-18(22)24)19(23-20(25)30-21(3,4)5)16-11-9-12-17(15-16)27-6/h9,11-12,15,19H,7-8,10,13-14H2,1-6H3,(H,23,25)/t19-,22-/m1/s1
InChIKeyVVCHXFMMIQHSTN-DENIHFKCSA-N
MW455.49 g/mol
LogP5.02
Rot. Bonds9

About tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate

tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate (PubChem CID 102475270) has the molecular formula C22H34NO7P and a molecular weight of 455.49 g/mol. Its IUPAC name is tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate
PubChem CID102475270
Molecular FormulaC22H34NO7P
Molecular Weight455.49 g/mol
Exact Mass455.21
IUPAC Nametert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate
SMILESCCOP(=O)(OCC)[C@]1([C@H](NC(=O)OC(C)(C)C)c2cccc(OC)c2)CCCC1=O
InChIInChI=1S/C22H34NO7P/c1-7-28-31(26,29-8-2)22(14-10-13-18(22)24)19(23-20(25)30-21(3,4)5)16-11-9-12-17(15-16)27-6/h9,11-12,15,19H,7-8,10,13-14H2,1-6H3,(H,23,25)/t19-,22-/m1/s1
InChIKeyVVCHXFMMIQHSTN-DENIHFKCSA-N
XLogP5.02
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-hydroxy-1-(3-methoxyphenyl)propan-2-yl]carbamate
CID 70799961
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 134835902
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
tert-butyl (1S)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-[3-(trifluoromethyl)phenyl]methyl]-2-oxocyclopentane-1-carboxylate
CID 46855704
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
tert-butyl N-[(S)-[3-(ethoxycarbonylamino)-1-methyl-2-oxoindol-3-yl]-(3-methoxyphenyl)methyl]carbamate
CID 132512143
ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
CID 135063083
tert-butyl N-[1-[amino-(3-methoxyphenyl)methyl]cyclopropyl]carbamate
CID 115052979
tert-butyl N-[(1R)-1-diethoxyphosphoryl-2-oxocyclohexyl]oxycarbamate
CID 135025425
tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 139115237
tert-butyl N-[2-amino-2-(3-methoxyphenyl)ethyl]carbamate;hydrochloride
CID 86767626

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate (CID 102475270) is tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate is CCOP(=O)(OCC)[C@]1([C@H](NC(=O)OC(C)(C)C)c2cccc(OC)c2)CCCC1=O.
What is the InChIKey of tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate?
The InChIKey is VVCHXFMMIQHSTN-DENIHFKCSA-N. The full InChI is InChI=1S/C22H34NO7P/c1-7-28-31(26,29-8-2)22(14-10-13-18(22)24)19(23-20(25)30-21(3,4)5)16-11-9-12-17(15-16)27-6/h9,11-12,15,19H,7-8,10,13-14H2,1-6H3,(H,23,25)/t19-,22-/m1/s1.
What are the key properties of tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate?
tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate has a molecular weight of 455.49 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-(3-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 102475270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).