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)

C34H55N3O11 — CID 160572238

IUPACtert-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)
SMILESCC(=O)O[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1.CC(=O)O[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N[C@H]1C=C[C@@H](O)C1
InChIInChI=1S/2C12H19NO4.C10H17NO3/c2*1-8(14)16-10-6-5-9(7-10)13-11(15)17-12(2,3)4;1-10(2,3)14-9(13)11-7-4-5-8(12)6-7/h2*5-6,9-10H,7H2,1-4H3,(H,13,15);4-5,7-8,12H,6H2,1-3H3,(H,11,13)/t2*9-,10+;7-,8+/m110/s1
InChIKeyRARUVWBLANSFBH-XSGPAKKLSA-N
MW681.82 g/mol
LogP4.74
Rot. Bonds5

About 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)

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) (PubChem CID 160572238) has the molecular formula C34H55N3O11 and a molecular weight of 681.82 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Nametert-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)
PubChem CID160572238
Molecular FormulaC34H55N3O11
Molecular Weight681.82 g/mol
Exact Mass681.38
IUPAC Nametert-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)
SMILESCC(=O)O[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1.CC(=O)O[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N[C@H]1C=C[C@@H](O)C1
InChIInChI=1S/2C12H19NO4.C10H17NO3/c2*1-8(14)16-10-6-5-9(7-10)13-11(15)17-12(2,3)4;1-10(2,3)14-9(13)11-7-4-5-8(12)6-7/h2*5-6,9-10H,7H2,1-4H3,(H,13,15);4-5,7-8,12H,6H2,1-3H3,(H,11,13)/t2*9-,10+;7-,8+/m110/s1
InChIKeyRARUVWBLANSFBH-XSGPAKKLSA-N
XLogP4.74
TPSA187.82 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(=O)O[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1.CC(=O)O[C@H]1C=C[C@@H](NC(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N[C@H]1C=C[C@@H](O)C1.
What is the InChIKey of 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)?
The InChIKey is RARUVWBLANSFBH-XSGPAKKLSA-N. The full InChI is InChI=1S/2C12H19NO4.C10H17NO3/c2*1-8(14)16-10-6-5-9(7-10)13-11(15)17-12(2,3)4;1-10(2,3)14-9(13)11-7-4-5-8(12)6-7/h2*5-6,9-10H,7H2,1-4H3,(H,13,15);4-5,7-8,12H,6H2,1-3H3,(H,11,13)/t2*9-,10+;7-,8+/m110/s1.
What are the key properties of 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)?
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) has a molecular weight of 681.82 g/mol, XLogP of 4.74, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 160572238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).