cis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

C22H41NO5 — CID 58132182

IUPACcis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)OC(C)(C)C)C(C)(C)C(C)(C)C(C)(C)[C@@]1(C)O
InChIInChI=1S/C22H41NO5/c1-16(2,3)27-14(24)22(23-15(25)28-17(4,5)6)20(11,12)18(7,8)19(9,10)21(22,13)26/h26H,1-13H3,(H,23,25)/t21-,22+/m1/s1
InChIKeyMFYOPJJKIVNBKR-YADHBBJMSA-N
MW399.57 g/mol
LogP4.43
Rot. Bonds2

About cis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

cis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 58132182) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is cis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
PubChem CID58132182
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Namecis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)OC(C)(C)C)C(C)(C)C(C)(C)C(C)(C)[C@@]1(C)O
InChIInChI=1S/C22H41NO5/c1-16(2,3)27-14(24)22(23-15(25)28-17(4,5)6)20(11,12)18(7,8)19(9,10)21(22,13)26/h26H,1-13H3,(H,23,25)/t21-,22+/m1/s1
InChIKeyMFYOPJJKIVNBKR-YADHBBJMSA-N
XLogP4.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 58132182) is cis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is CC(C)(C)OC(=O)N[C@@]1(C(=O)OC(C)(C)C)C(C)(C)C(C)(C)C(C)(C)[C@@]1(C)O.
What is the InChIKey of cis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The InChIKey is MFYOPJJKIVNBKR-YADHBBJMSA-N. The full InChI is InChI=1S/C22H41NO5/c1-16(2,3)27-14(24)22(23-15(25)28-17(4,5)6)20(11,12)18(7,8)19(9,10)21(22,13)26/h26H,1-13H3,(H,23,25)/t21-,22+/m1/s1.
What are the key properties of cis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
cis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 399.57 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 58132182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).