(1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid

C12H17NO6 — CID 56941258

IUPAC(1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid
SMILESO=C(O)C[C@@]12O[C@H]3CCCO[C@H]3C1CN[C@H]2C(=O)O
InChIInChI=1S/C12H17NO6/c14-8(15)4-12-6(5-13-10(12)11(16)17)9-7(19-12)2-1-3-18-9/h6-7,9-10,13H,1-5H2,(H,14,15)(H,16,17)/t6?,7-,9-,10-,12+/m0/s1
InChIKeySSYNCMIVXXXJPQ-PZZATDCQSA-N
MW271.27 g/mol
LogP-0.55
Rot. Bonds3

About (1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid

(1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid (PubChem CID 56941258) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is (1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid
PubChem CID56941258
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name(1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid
SMILESO=C(O)C[C@@]12O[C@H]3CCCO[C@H]3C1CN[C@H]2C(=O)O
InChIInChI=1S/C12H17NO6/c14-8(15)4-12-6(5-13-10(12)11(16)17)9-7(19-12)2-1-3-18-9/h6-7,9-10,13H,1-5H2,(H,14,15)(H,16,17)/t6?,7-,9-,10-,12+/m0/s1
InChIKeySSYNCMIVXXXJPQ-PZZATDCQSA-N
XLogP-0.55
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid?
The IUPAC name of (1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid (CID 56941258) is (1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid.
What is the SMILES notation for (1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid?
The canonical SMILES for (1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid is O=C(O)C[C@@]12O[C@H]3CCCO[C@H]3C1CN[C@H]2C(=O)O.
What is the InChIKey of (1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid?
The InChIKey is SSYNCMIVXXXJPQ-PZZATDCQSA-N. The full InChI is InChI=1S/C12H17NO6/c14-8(15)4-12-6(5-13-10(12)11(16)17)9-7(19-12)2-1-3-18-9/h6-7,9-10,13H,1-5H2,(H,14,15)(H,16,17)/t6?,7-,9-,10-,12+/m0/s1.
What are the key properties of (1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid?
(1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,8S)-6-(carboxymethyl)-7,12-dioxa-4-azatricyclo[6.4.0.02,6]dodecane-5-carboxylic acid is sourced from PubChem (CID 56941258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).