tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate

C16H22Cl2O2 — CID 122388224

IUPACtert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cl)C[C@@H](Cl)Cc1ccccc1
InChIInChI=1S/C16H22Cl2O2/c1-16(2,3)20-15(19)11-14(18)10-13(17)9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyKAAWRWMIIKKOHA-KBPBESRZSA-N
MW317.26 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate

tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate (PubChem CID 122388224) has the molecular formula C16H22Cl2O2 and a molecular weight of 317.26 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate
PubChem CID122388224
Molecular FormulaC16H22Cl2O2
Molecular Weight317.26 g/mol
Exact Mass316.10
IUPAC Nametert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cl)C[C@@H](Cl)Cc1ccccc1
InChIInChI=1S/C16H22Cl2O2/c1-16(2,3)20-15(19)11-14(18)10-13(17)9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyKAAWRWMIIKKOHA-KBPBESRZSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate
CID 157400335
3-chloro-4-phenylbutanoic acid
CID 22472024
(2S)-2-[[(2R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 158096887
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318
tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 45101145
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate?
The IUPAC name of tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate (CID 122388224) is tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate.
What is the SMILES notation for tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate?
The canonical SMILES for tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate is CC(C)(C)OC(=O)C[C@@H](Cl)C[C@@H](Cl)Cc1ccccc1.
What is the InChIKey of tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate?
The InChIKey is KAAWRWMIIKKOHA-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22Cl2O2/c1-16(2,3)20-15(19)11-14(18)10-13(17)9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate?
tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate has a molecular weight of 317.26 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3,5-dichloro-6-phenylhexanoate is sourced from PubChem (CID 122388224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).