(1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C10H14O4 — CID 18634641

IUPAC(1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)CC1C(C(=O)O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H14O4/c11-8(12)4-7-5-1-2-6(3-5)9(7)10(13)14/h5-7,9H,1-4H2,(H,11,12)(H,13,14)/t5-,6+,7?,9?/m0/s1
InChIKeyYTTXRLCAEZMYKS-YRQATFFOSA-N
MW198.22 g/mol
LogP1.21
Rot. Bonds3

About (1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid

(1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18634641) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18634641
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)CC1C(C(=O)O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H14O4/c11-8(12)4-7-5-1-2-6(3-5)9(7)10(13)14/h5-7,9H,1-4H2,(H,11,12)(H,13,14)/t5-,6+,7?,9?/m0/s1
InChIKeyYTTXRLCAEZMYKS-YRQATFFOSA-N
XLogP1.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18634641) is (1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)CC1C(C(=O)O)[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YTTXRLCAEZMYKS-YRQATFFOSA-N. The full InChI is InChI=1S/C10H14O4/c11-8(12)4-7-5-1-2-6(3-5)9(7)10(13)14/h5-7,9H,1-4H2,(H,11,12)(H,13,14)/t5-,6+,7?,9?/m0/s1.
What are the key properties of (1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-(carboxymethyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18634641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).