tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate

C15H21ClO3 — CID 15866780

IUPACtert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
SMILESCC[C@H](C(=O)OC(C)(C)C)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClO3/c1-5-12(14(18)19-15(2,3)4)13(17)10-6-8-11(16)9-7-10/h6-9,12-13,17H,5H2,1-4H3/t12-,13-/m0/s1
InChIKeyNKDGZWPDNQPICP-STQMWFEESA-N
MW284.78 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate

tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate (PubChem CID 15866780) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
PubChem CID15866780
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Nametert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate
SMILESCC[C@H](C(=O)OC(C)(C)C)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClO3/c1-5-12(14(18)19-15(2,3)4)13(17)10-6-8-11(16)9-7-10/h6-9,12-13,17H,5H2,1-4H3/t12-,13-/m0/s1
InChIKeyNKDGZWPDNQPICP-STQMWFEESA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid
CID 62396823
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl 3-(4-ethylphenyl)-3-hydroxy-2-methylpropanoate
CID 66337628
tert-butyl 4-[(1R,2R)-1-(4-chlorophenyl)-1-hydroxypentan-2-yl]benzoate
CID 58349469
ethyl (2S,3S)-3-(4-chlorophenyl)-2-fluoro-3-hydroxypropanoate
CID 11276671
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate
CID 87468995
2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid
CID 116945097
tert-butyl 2-[1-(4-chlorophenyl)ethylamino]propanoate
CID 64686510
3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 67538089
2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid
CID 123201454

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate?
The IUPAC name of tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate (CID 15866780) is tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate?
The canonical SMILES for tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate is CC[C@H](C(=O)OC(C)(C)C)[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate?
The InChIKey is NKDGZWPDNQPICP-STQMWFEESA-N. The full InChI is InChI=1S/C15H21ClO3/c1-5-12(14(18)19-15(2,3)4)13(17)10-6-8-11(16)9-7-10/h6-9,12-13,17H,5H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate?
tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate has a molecular weight of 284.78 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]butanoate is sourced from PubChem (CID 15866780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).