(2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C12H19NO4 — CID 52943726

IUPAC(2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCCC[C@@H]1C[C@H]2CC1[C@](N)(C(=O)O)[C@H]2C(=O)O
InChIInChI=1S/C12H19NO4/c1-2-3-6-4-7-5-8(6)12(13,11(16)17)9(7)10(14)15/h6-9H,2-5,13H2,1H3,(H,14,15)(H,16,17)/t6-,7+,8?,9-,12-/m1/s1
InChIKeyYGBCZZSVHLXRCR-CQYFOZFUSA-N
MW241.29 g/mol
LogP0.93
Rot. Bonds4

About (2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid

(2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 52943726) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID52943726
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCCC[C@@H]1C[C@H]2CC1[C@](N)(C(=O)O)[C@H]2C(=O)O
InChIInChI=1S/C12H19NO4/c1-2-3-6-4-7-5-8(6)12(13,11(16)17)9(7)10(14)15/h6-9H,2-5,13H2,1H3,(H,14,15)(H,16,17)/t6-,7+,8?,9-,12-/m1/s1
InChIKeyYGBCZZSVHLXRCR-CQYFOZFUSA-N
XLogP0.93
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 52943726) is (2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid is CCC[C@@H]1C[C@H]2CC1[C@](N)(C(=O)O)[C@H]2C(=O)O.
What is the InChIKey of (2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is YGBCZZSVHLXRCR-CQYFOZFUSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-3-6-4-7-5-8(6)12(13,11(16)17)9(7)10(14)15/h6-9H,2-5,13H2,1H3,(H,14,15)(H,16,17)/t6-,7+,8?,9-,12-/m1/s1.
What are the key properties of (2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,6R)-2-amino-6-propylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 52943726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).