tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate

C22H35NO8 — CID 159833789

IUPACtert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(O)C1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1C=CC(O)C1
InChIInChI=1S/C15H25NO5.C7H10O3/c1-14(2,3)20-12(18)16(10-7-8-11(17)9-10)13(19)21-15(4,5)6;1-5(8)10-7-3-2-6(9)4-7/h7-8,10-11,17H,9H2,1-6H3;2-3,6-7,9H,4H2,1H3
InChIKeyNNUHALUQJUVACT-UHFFFAOYSA-N
MW441.52 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate

tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate (PubChem CID 159833789) has the molecular formula C22H35NO8 and a molecular weight of 441.52 g/mol. Its IUPAC name is tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate.

Molecular Properties

Compound Nametert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate
PubChem CID159833789
Molecular FormulaC22H35NO8
Molecular Weight441.52 g/mol
Exact Mass441.24
IUPAC Nametert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(O)C1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1C=CC(O)C1
InChIInChI=1S/C15H25NO5.C7H10O3/c1-14(2,3)20-12(18)16(10-7-8-11(17)9-10)13(19)21-15(4,5)6;1-5(8)10-7-3-2-6(9)4-7/h7-8,10-11,17H,9H2,1-6H3;2-3,6-7,9H,4H2,1H3
InChIKeyNNUHALUQJUVACT-UHFFFAOYSA-N
XLogP3.09
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1r-cis)-Bis(1,1-dimethylethyl)-4-hydroxy-2-cyclopentenylimidodicarbonate
CID 11277964
[(1S,4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopent-2-en-1-yl] acetate
CID 21027492
tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22268914
(1S-cis)-4-(di-tert-butoxycarbonylamino)cyclopent-2-enyl acetate
CID 69546006
tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate
CID 158643363
tert-butyl N-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[(1R,4S)-4-hydroxycyclopent-2-en-1-yl] acetate
CID 159833788
tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(3-hydroxycyclopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 159916862
tert-butyl N-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(1S,3R)-3-hydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 159916863
tert-butyl N-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]carbamate;bis([(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate)
CID 160572238
lithium;tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)carbamate;[(1S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate;hydroxide;hydrate
CID 161658468
lithium;tert-butyl N-[(1S,4R)-4-hydroxycyclopent-2-en-1-yl]carbamate;[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl] acetate;hydroxide;hydrate
CID 161658469
[(1R,4S)-4-[ethoxycarbonyl(3-hydroxypropyl)amino]cyclopent-2-en-1-yl] acetate
CID 11311772

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate?
The IUPAC name of tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate (CID 159833789) is tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate.
What is the SMILES notation for tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate?
The canonical SMILES for tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate is CC(=O)OC1C=CC(O)C1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1C=CC(O)C1.
What is the InChIKey of tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate?
The InChIKey is NNUHALUQJUVACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5.C7H10O3/c1-14(2,3)20-12(18)16(10-7-8-11(17)9-10)13(19)21-15(4,5)6;1-5(8)10-7-3-2-6(9)4-7/h7-8,10-11,17H,9H2,1-6H3;2-3,6-7,9H,4H2,1H3.
What are the key properties of tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate?
tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate has a molecular weight of 441.52 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-hydroxycyclopent-2-en-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(4-hydroxycyclopent-2-en-1-yl) acetate is sourced from PubChem (CID 159833789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).