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

C17H23Cl2NO4 — CID 66974989

IUPAC(7S)-2-tert-butyl-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CC[C@@](CO)(c2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C17H23Cl2NO4/c1-16(2,3)14-9-20(15(22)23)7-6-17(10-21,24-14)11-4-5-12(18)13(19)8-11/h4-5,8,14,21H,6-7,9-10H2,1-3H3,(H,22,23)/t14?,17-/m1/s1
InChIKeyYGUDPKFZCJVSKP-FBMWCMRBSA-N
MW376.28 g/mol
LogP4.00
Rot. Bonds2

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

(7S)-2-tert-butyl-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 66974989) has the molecular formula C17H23Cl2NO4 and a molecular weight of 376.28 g/mol. Its IUPAC name is (7S)-2-tert-butyl-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(7S)-2-tert-butyl-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID66974989
Molecular FormulaC17H23Cl2NO4
Molecular Weight376.28 g/mol
Exact Mass375.10
IUPAC Name(7S)-2-tert-butyl-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)CC[C@@](CO)(c2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C17H23Cl2NO4/c1-16(2,3)14-9-20(15(22)23)7-6-17(10-21,24-14)11-4-5-12(18)13(19)8-11/h4-5,8,14,21H,6-7,9-10H2,1-3H3,(H,22,23)/t14?,17-/m1/s1
InChIKeyYGUDPKFZCJVSKP-FBMWCMRBSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-tert-butyl-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (7S)-2-tert-butyl-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid (CID 66974989) is (7S)-2-tert-butyl-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (7S)-2-tert-butyl-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (7S)-2-tert-butyl-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)CC[C@@](CO)(c2ccc(Cl)c(Cl)c2)O1.
What is the InChIKey of (7S)-2-tert-butyl-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is YGUDPKFZCJVSKP-FBMWCMRBSA-N. The full InChI is InChI=1S/C17H23Cl2NO4/c1-16(2,3)14-9-20(15(22)23)7-6-17(10-21,24-14)11-4-5-12(18)13(19)8-11/h4-5,8,14,21H,6-7,9-10H2,1-3H3,(H,22,23)/t14?,17-/m1/s1.
What are the key properties of (7S)-2-tert-butyl-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
(7S)-2-tert-butyl-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 376.28 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-tert-butyl-7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66974989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).