cis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide

C16H18N2O4 — CID 24799957

IUPACcis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
SMILESCC#CCOc1ccc(C[C@]2(C(N)=O)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C16H18N2O4/c1-2-3-8-22-12-6-4-11(5-7-12)9-16(15(17)20)10-13(16)14(19)18-21/h4-7,13,21H,8-10H2,1H3,(H2,17,20)(H,18,19)/t13-,16+/m1/s1
InChIKeyXSYMYTAWKURPCI-CJNGLKHVSA-N
MW302.33 g/mol
LogP0.63
Rot. Bonds6

About cis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide

cis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide (PubChem CID 24799957) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is cis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
PubChem CID24799957
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namecis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
SMILESCC#CCOc1ccc(C[C@]2(C(N)=O)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C16H18N2O4/c1-2-3-8-22-12-6-4-11(5-7-12)9-16(15(17)20)10-13(16)14(19)18-21/h4-7,13,21H,8-10H2,1H3,(H2,17,20)(H,18,19)/t13-,16+/m1/s1
InChIKeyXSYMYTAWKURPCI-CJNGLKHVSA-N
XLogP0.63
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide?
The IUPAC name of cis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide (CID 24799957) is cis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide?
The canonical SMILES for cis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide is CC#CCOc1ccc(C[C@]2(C(N)=O)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of cis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide?
The InChIKey is XSYMYTAWKURPCI-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-3-8-22-12-6-4-11(5-7-12)9-16(15(17)20)10-13(16)14(19)18-21/h4-7,13,21H,8-10H2,1H3,(H2,17,20)(H,18,19)/t13-,16+/m1/s1.
What are the key properties of cis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide?
cis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide has a molecular weight of 302.33 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-[(4-but-2-ynoxyphenyl)methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 24799957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).