(1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C16H25NO6 — CID 54587572

IUPAC(1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)CCCCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H25NO6/c18-12(19)6-4-2-1-3-5-9-17-15(20)13-10-7-8-11(23-10)14(13)16(21)22/h10-11,13-14H,1-9H2,(H,17,20)(H,18,19)(H,21,22)/t10-,11+,13?,14?/m1/s1
InChIKeyMSCQRXKGMFWWIL-UJLSLHKQSA-N
MW327.38 g/mol
LogP1.41
Rot. Bonds10

About (1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 54587572) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID54587572
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name(1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)CCCCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C16H25NO6/c18-12(19)6-4-2-1-3-5-9-17-15(20)13-10-7-8-11(23-10)14(13)16(21)22/h10-11,13-14H,1-9H2,(H,17,20)(H,18,19)(H,21,22)/t10-,11+,13?,14?/m1/s1
InChIKeyMSCQRXKGMFWWIL-UJLSLHKQSA-N
XLogP1.41
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 54587572) is (1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)CCCCCCCNC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MSCQRXKGMFWWIL-UJLSLHKQSA-N. The full InChI is InChI=1S/C16H25NO6/c18-12(19)6-4-2-1-3-5-9-17-15(20)13-10-7-8-11(23-10)14(13)16(21)22/h10-11,13-14H,1-9H2,(H,17,20)(H,18,19)(H,21,22)/t10-,11+,13?,14?/m1/s1.
What are the key properties of (1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(7-carboxyheptylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 54587572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).