(3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride

C16H21ClN2O4 — CID 154900020

IUPAC(3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCC(C)(N)C(=O)N1C[C@@H]2c3ccccc3OC[C@]2(C(=O)O)C1.Cl
InChIInChI=1S/C16H20N2O4.ClH/c1-15(2,17)13(19)18-7-11-10-5-3-4-6-12(10)22-9-16(11,8-18)14(20)21;/h3-6,11H,7-9,17H2,1-2H3,(H,20,21);1H/t11-,16-;/m1./s1
InChIKeySIHAHWITXBJOIY-INXKOZGQSA-N
MW340.81 g/mol
LogP1.23
Rot. Bonds2

About (3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride

(3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 154900020) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is (3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID154900020
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name(3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCC(C)(N)C(=O)N1C[C@@H]2c3ccccc3OC[C@]2(C(=O)O)C1.Cl
InChIInChI=1S/C16H20N2O4.ClH/c1-15(2,17)13(19)18-7-11-10-5-3-4-6-12(10)22-9-16(11,8-18)14(20)21;/h3-6,11H,7-9,17H2,1-2H3,(H,20,21);1H/t11-,16-;/m1./s1
InChIKeySIHAHWITXBJOIY-INXKOZGQSA-N
XLogP1.23
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,9bR)-2-(3-methoxypropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72890794
(3aR,9bR)-2-(1-acetylpiperidine-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72869740
(3aR,9bR)-2-(6-methoxyhexanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72879713
(3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72933189
(3aR,9bR)-2-(5-methyl-1-propylpyrazole-4-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72931634
(3aR,9bR)-2-(6-hydroxyhexyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72905214
(3aS,9bS)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 133116460
(3aR,9bR)-2-[(6-methyl-2-pyridinyl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72864854
(3aR,9bR)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72841261
(3aS,9bS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 164640880
(3aR,9bR)-2-(2-ethylpyrazol-3-yl)sulfonyl-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72854971
(3aR,9bR)-2-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72911741

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride (CID 154900020) is (3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride is CC(C)(N)C(=O)N1C[C@@H]2c3ccccc3OC[C@]2(C(=O)O)C1.Cl.
What is the InChIKey of (3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is SIHAHWITXBJOIY-INXKOZGQSA-N. The full InChI is InChI=1S/C16H20N2O4.ClH/c1-15(2,17)13(19)18-7-11-10-5-3-4-6-12(10)22-9-16(11,8-18)14(20)21;/h3-6,11H,7-9,17H2,1-2H3,(H,20,21);1H/t11-,16-;/m1./s1.
What are the key properties of (3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 340.81 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-(2-amino-2-methylpropanoyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 154900020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).