tert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C21H31ClN2O6 — CID 118362103

IUPACtert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C(CO)[C@H](O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H31ClN2O6/c1-20(2,3)29-18(27)23-24(19(28)30-21(4,5)6)16(13-25)17(26)12-9-14-7-10-15(22)11-8-14/h7-12,16-17,25-26H,13H2,1-6H3,(H,23,27)/b12-9+/t16?,17-/m1/s1
InChIKeyJUBGSXAWGLOLIX-APHVIGBPSA-N
MW442.94 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 118362103) has the molecular formula C21H31ClN2O6 and a molecular weight of 442.94 g/mol. Its IUPAC name is tert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID118362103
Molecular FormulaC21H31ClN2O6
Molecular Weight442.94 g/mol
Exact Mass442.19
IUPAC Nametert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C(CO)[C@H](O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C21H31ClN2O6/c1-20(2,3)29-18(27)23-24(19(28)30-21(4,5)6)16(13-25)17(26)12-9-14-7-10-15(22)11-8-14/h7-12,16-17,25-26H,13H2,1-6H3,(H,23,27)/b12-9+/t16?,17-/m1/s1
InChIKeyJUBGSXAWGLOLIX-APHVIGBPSA-N
XLogP3.75
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E,2R,3S)-1,3-dihydroxy-5-(4-methylphenyl)pent-4-en-2-yl]carbamate
CID 118199463
[4-[(E,3S,4R)-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]phenyl] acetate
CID 56839830
tert-butyl N-(4-hydroxybutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11392545
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate
CID 71416635
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
tert-butyl N-[(E,2S)-4-(4-bromophenyl)-1-hydroxybut-3-en-2-yl]carbamate
CID 67156334
tert-butyl N-[1,3-dihydroxy-5-(4-pentoxyphenyl)pent-4-en-2-yl]carbamate
CID 123419275
(E)-4-(4-chlorophenyl)but-3-en-2-ol
CID 11019514
tert-butyl N-(2,3-difluoro-4-formylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 87688867
1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea
CID 142667081
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-oxopentan-2-yl)carbamate
CID 11823244
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 118362103) is tert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C(CO)[C@H](O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is JUBGSXAWGLOLIX-APHVIGBPSA-N. The full InChI is InChI=1S/C21H31ClN2O6/c1-20(2,3)29-18(27)23-24(19(28)30-21(4,5)6)16(13-25)17(26)12-9-14-7-10-15(22)11-8-14/h7-12,16-17,25-26H,13H2,1-6H3,(H,23,27)/b12-9+/t16?,17-/m1/s1.
What are the key properties of tert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 442.94 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 118362103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).