cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate

C14H25NO5 — CID 170581018

IUPACcis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate
SMILES[2H]C([2H])([2H])O[C@@H]1CC(C(=O)OCC)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-6-19-12(16)9-7-10(11(8-9)18-5)15-13(17)20-14(2,3)4/h9-11H,6-8H2,1-5H3,(H,15,17)/t9?,10-,11+/m0/s1/i5D3
InChIKeyRFUKQAVSDKFUPH-DBRGLOJFSA-N
MW290.37 g/mol
LogP1.87
Rot. Bonds5

About cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate

cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate (PubChem CID 170581018) has the molecular formula C14H25NO5 and a molecular weight of 290.37 g/mol. Its IUPAC name is cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate
PubChem CID170581018
Molecular FormulaC14H25NO5
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC Namecis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate
SMILES[2H]C([2H])([2H])O[C@@H]1CC(C(=O)OCC)C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-6-19-12(16)9-7-10(11(8-9)18-5)15-13(17)20-14(2,3)4/h9-11H,6-8H2,1-5H3,(H,15,17)/t9?,10-,11+/m0/s1/i5D3
InChIKeyRFUKQAVSDKFUPH-DBRGLOJFSA-N
XLogP1.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate with MolForge

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Related Compounds

cis-ethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 153283100
[(1R)-4-ethoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 4-nitrobenzoate
CID 170580589
ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 102420535
ethyl (1S,3R,4S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57416168
cis-ethyl (1R,3S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 129265116
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate
CID 69237821
tert-butyl N-[(1S,4R)-4-amino-2-methoxycyclopentyl]carbamate
CID 143194113
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
methyl (1S,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 2734526
ethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
CID 114772188
trans-methyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 142048047

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate (CID 170581018) is cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate is [2H]C([2H])([2H])O[C@@H]1CC(C(=O)OCC)C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate?
The InChIKey is RFUKQAVSDKFUPH-DBRGLOJFSA-N. The full InChI is InChI=1S/C14H25NO5/c1-6-19-12(16)9-7-10(11(8-9)18-5)15-13(17)20-14(2,3)4/h9-11H,6-8H2,1-5H3,(H,15,17)/t9?,10-,11+/m0/s1/i5D3.
What are the key properties of cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate?
cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate has a molecular weight of 290.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate is sourced from PubChem (CID 170581018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).