[(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C15H18ClNO5 — CID 151594095

IUPAC[(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESC[C@H](c1cc(Cl)ccc1C=O)N(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H18ClNO5/c1-9(12-7-11(16)6-5-10(12)8-18)17(13(19)20)14(21)22-15(2,3)4/h5-9H,1-4H3,(H,19,20)/t9-/m1/s1
InChIKeyQJCJUNJQYKPPMV-SECBINFHSA-N
MW327.76 g/mol
LogP4.13
Rot. Bonds3

About [(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 151594095) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is [(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID151594095
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Name[(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESC[C@H](c1cc(Cl)ccc1C=O)N(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H18ClNO5/c1-9(12-7-11(16)6-5-10(12)8-18)17(13(19)20)14(21)22-15(2,3)4/h5-9H,1-4H3,(H,19,20)/t9-/m1/s1
InChIKeyQJCJUNJQYKPPMV-SECBINFHSA-N
XLogP4.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 151594095) is [(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is C[C@H](c1cc(Cl)ccc1C=O)N(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of [(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is QJCJUNJQYKPPMV-SECBINFHSA-N. The full InChI is InChI=1S/C15H18ClNO5/c1-9(12-7-11(16)6-5-10(12)8-18)17(13(19)20)14(21)22-15(2,3)4/h5-9H,1-4H3,(H,19,20)/t9-/m1/s1.
What are the key properties of [(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 327.76 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-chloro-2-formylphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 151594095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).