(6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid

C17H23Cl2NO4 — CID 66974997

IUPAC(6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](CO)O1
InChIInChI=1S/C17H23Cl2NO4/c1-17(2,3)15-8-20(16(22)23)7-11(14(9-21)24-15)10-4-5-12(18)13(19)6-10/h4-6,11,14-15,21H,7-9H2,1-3H3,(H,22,23)/t11-,14-,15?/m1/s1
InChIKeyBCJUFQKVYWDIHM-MIHQHQCYSA-N
MW376.28 g/mol
LogP3.86
Rot. Bonds2

About (6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid

(6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 66974997) has the molecular formula C17H23Cl2NO4 and a molecular weight of 376.28 g/mol. Its IUPAC name is (6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID66974997
Molecular FormulaC17H23Cl2NO4
Molecular Weight376.28 g/mol
Exact Mass375.10
IUPAC Name(6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](CO)O1
InChIInChI=1S/C17H23Cl2NO4/c1-17(2,3)15-8-20(16(22)23)7-11(14(9-21)24-15)10-4-5-12(18)13(19)6-10/h4-6,11,14-15,21H,7-9H2,1-3H3,(H,22,23)/t11-,14-,15?/m1/s1
InChIKeyBCJUFQKVYWDIHM-MIHQHQCYSA-N
XLogP3.86
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid (CID 66974997) is (6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)C[C@H](c2ccc(Cl)c(Cl)c2)[C@@H](CO)O1.
What is the InChIKey of (6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is BCJUFQKVYWDIHM-MIHQHQCYSA-N. The full InChI is InChI=1S/C17H23Cl2NO4/c1-17(2,3)15-8-20(16(22)23)7-11(14(9-21)24-15)10-4-5-12(18)13(19)6-10/h4-6,11,14-15,21H,7-9H2,1-3H3,(H,22,23)/t11-,14-,15?/m1/s1.
What are the key properties of (6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
(6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 376.28 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66974997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).