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

C30H52N2O10 — CID 159916863

IUPACtert-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
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H]1C=C[C@@H](O)C1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](O)C1
InChIInChI=1S/C15H27NO5.C15H25NO5/c2*1-14(2,3)20-12(18)16(10-7-8-11(17)9-10)13(19)21-15(4,5)6/h10-11,17H,7-9H2,1-6H3;7-8,10-11,17H,9H2,1-6H3/t2*10-,11+/m00/s1
InChIKeyNXWXLKWUYPVFFB-YOWHLSKISA-N
MW600.75 g/mol
LogP5.92
Rot. Bonds2

About 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

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 (PubChem CID 159916863) has the molecular formula C30H52N2O10 and a molecular weight of 600.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159916863
Molecular FormulaC30H52N2O10
Molecular Weight600.75 g/mol
Exact Mass600.36
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H]1C=C[C@@H](O)C1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](O)C1
InChIInChI=1S/C15H27NO5.C15H25NO5/c2*1-14(2,3)20-12(18)16(10-7-8-11(17)9-10)13(19)21-15(4,5)6/h10-11,17H,7-9H2,1-6H3;7-8,10-11,17H,9H2,1-6H3/t2*10-,11+/m00/s1
InChIKeyNXWXLKWUYPVFFB-YOWHLSKISA-N
XLogP5.92
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(1S,3R)-3-hydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H]1C=C[C@@H](O)C1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](O)C1.
What is the InChIKey of 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?
The InChIKey is NXWXLKWUYPVFFB-YOWHLSKISA-N. The full InChI is InChI=1S/C15H27NO5.C15H25NO5/c2*1-14(2,3)20-12(18)16(10-7-8-11(17)9-10)13(19)21-15(4,5)6/h10-11,17H,7-9H2,1-6H3;7-8,10-11,17H,9H2,1-6H3/t2*10-,11+/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 600.75 g/mol, XLogP of 5.92, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159916863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).