tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate

C22H27ClO3 — CID 58349469

IUPACtert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate
SMILESCCC[C@H](c1ccc(C(=O)OC(C)(C)C)cc1)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClO3/c1-5-6-19(20(24)16-11-13-18(23)14-12-16)15-7-9-17(10-8-15)21(25)26-22(2,3)4/h7-14,19-20,24H,5-6H2,1-4H3/t19-,20+/m1/s1
InChIKeyCGBLABISJYPMHT-UXHICEINSA-N
MW374.91 g/mol
LogP5.91
Rot. Bonds6

About tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate

tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate (PubChem CID 58349469) has the molecular formula C22H27ClO3 and a molecular weight of 374.91 g/mol. Its IUPAC name is tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate
PubChem CID58349469
Molecular FormulaC22H27ClO3
Molecular Weight374.91 g/mol
Exact Mass374.16
IUPAC Nametert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate
SMILESCCC[C@H](c1ccc(C(=O)OC(C)(C)C)cc1)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClO3/c1-5-6-19(20(24)16-11-13-18(23)14-12-16)15-7-9-17(10-8-15)21(25)26-22(2,3)4/h7-14,19-20,24H,5-6H2,1-4H3/t19-,20+/m1/s1
InChIKeyCGBLABISJYPMHT-UXHICEINSA-N
XLogP5.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(1-hydroxypropyl)benzoate
CID 21473763
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CID 58560980
tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
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tert-butyl 4-(1-bromoethyl)benzoate
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1-(4-chlorophenyl)pentane-1,2-diol
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(2R)-2-hydroxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetic acid
CID 86327385
tert-butyl 4-(6-ethoxy-5-iodo-6-oxohexan-2-yl)benzoate
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tert-butyl 4-(2,2,5-trimethylhexan-3-yl)benzoate
CID 130350629
tert-butyl 4-[(2S)-1-oxo-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoate
CID 125468725
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
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tert-butyl 4-[(1R)-1-aminoethyl]benzoate;hydrochloride
CID 67395949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate?
The IUPAC name of tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate (CID 58349469) is tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate?
The canonical SMILES for tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate is CCC[C@H](c1ccc(C(=O)OC(C)(C)C)cc1)[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate?
The InChIKey is CGBLABISJYPMHT-UXHICEINSA-N. The full InChI is InChI=1S/C22H27ClO3/c1-5-6-19(20(24)16-11-13-18(23)14-12-16)15-7-9-17(10-8-15)21(25)26-22(2,3)4/h7-14,19-20,24H,5-6H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate?
tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate has a molecular weight of 374.91 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate is sourced from PubChem (CID 58349469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).