(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid

C18H25Cl2NO5 — CID 66975749

IUPAC(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]([C@@H](O)CO)O1
InChIInChI=1S/C18H25Cl2NO5/c1-18(2,3)15-8-21(17(24)25)7-11(16(26-15)14(23)9-22)10-4-5-12(19)13(20)6-10/h4-6,11,14-16,22-23H,7-9H2,1-3H3,(H,24,25)/t11-,14-,15?,16+/m0/s1
InChIKeyMZXGUGOXXAYISB-KDMZPGMDSA-N
MW406.31 g/mol
LogP3.22
Rot. Bonds3

About (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid

(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid (PubChem CID 66975749) has the molecular formula C18H25Cl2NO5 and a molecular weight of 406.31 g/mol. Its IUPAC name is (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid
PubChem CID66975749
Molecular FormulaC18H25Cl2NO5
Molecular Weight406.31 g/mol
Exact Mass405.11
IUPAC Name(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]([C@@H](O)CO)O1
InChIInChI=1S/C18H25Cl2NO5/c1-18(2,3)15-8-21(17(24)25)7-11(16(26-15)14(23)9-22)10-4-5-12(19)13(20)6-10/h4-6,11,14-16,22-23H,7-9H2,1-3H3,(H,24,25)/t11-,14-,15?,16+/m0/s1
InChIKeyMZXGUGOXXAYISB-KDMZPGMDSA-N
XLogP3.22
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid (CID 66975749) is (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]([C@@H](O)CO)O1.
What is the InChIKey of (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid?
The InChIKey is MZXGUGOXXAYISB-KDMZPGMDSA-N. The full InChI is InChI=1S/C18H25Cl2NO5/c1-18(2,3)15-8-21(17(24)25)7-11(16(26-15)14(23)9-22)10-4-5-12(19)13(20)6-10/h4-6,11,14-16,22-23H,7-9H2,1-3H3,(H,24,25)/t11-,14-,15?,16+/m0/s1.
What are the key properties of (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid?
(6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid has a molecular weight of 406.31 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-[(1S)-1,2-dihydroxyethyl]-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66975749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).