cis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid

C16H24FNO8 — CID 50902629

IUPACcis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid
SMILESCOC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)C(=O)O
InChIInChI=1S/C16H24FNO8/c1-13(2,3)25-11(22)18(12(23)26-14(4,5)6)16(10(21)24-7)8-15(16,17)9(19)20/h8H2,1-7H3,(H,19,20)/t15-,16+/m1/s1
InChIKeyDXCGKLRKCUNOPH-CVEARBPZSA-N
MW377.37 g/mol
LogP2.27
Rot. Bonds3

About cis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid

cis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 50902629) has the molecular formula C16H24FNO8 and a molecular weight of 377.37 g/mol. Its IUPAC name is cis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid
PubChem CID50902629
Molecular FormulaC16H24FNO8
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Namecis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid
SMILESCOC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)C(=O)O
InChIInChI=1S/C16H24FNO8/c1-13(2,3)25-11(22)18(12(23)26-14(4,5)6)16(10(21)24-7)8-15(16,17)9(19)20/h8H2,1-7H3,(H,19,20)/t15-,16+/m1/s1
InChIKeyDXCGKLRKCUNOPH-CVEARBPZSA-N
XLogP2.27
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid (CID 50902629) is cis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid is COC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)C(=O)O.
What is the InChIKey of cis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is DXCGKLRKCUNOPH-CVEARBPZSA-N. The full InChI is InChI=1S/C16H24FNO8/c1-13(2,3)25-11(22)18(12(23)26-14(4,5)6)16(10(21)24-7)8-15(16,17)9(19)20/h8H2,1-7H3,(H,19,20)/t15-,16+/m1/s1.
What are the key properties of cis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid?
cis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 377.37 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-fluoro-2-methoxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 50902629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).