(1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid

C14H18N2O3 — CID 2752416

IUPAC(1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESC[C@@]1(CO)N[C@H](C(=O)O)CC2c3ccccc3NC21
InChIInChI=1S/C14H18N2O3/c1-14(7-17)12-9(6-11(16-14)13(18)19)8-4-2-3-5-10(8)15-12/h2-5,9,11-12,15-17H,6-7H2,1H3,(H,18,19)/t9?,11-,12?,14-/m0/s1
InChIKeyVFBFHQPANIJOSR-POAFFCOJSA-N
MW262.31 g/mol
LogP0.76
Rot. Bonds2

About (1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid

(1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 2752416) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID2752416
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESC[C@@]1(CO)N[C@H](C(=O)O)CC2c3ccccc3NC21
InChIInChI=1S/C14H18N2O3/c1-14(7-17)12-9(6-11(16-14)13(18)19)8-4-2-3-5-10(8)15-12/h2-5,9,11-12,15-17H,6-7H2,1H3,(H,18,19)/t9?,11-,12?,14-/m0/s1
InChIKeyVFBFHQPANIJOSR-POAFFCOJSA-N
XLogP0.76
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3aS,8bR)-1,2,3,3a,4,8b-hexahydropyrrolo[2,3-b]indole-2-carboxylate
CID 118562850
(2R,4R)-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
CID 95566944
(2R,4R)-4-(phosphonomethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 14850776
(2S,4S)-4-(phosphonomethyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 54398449
2,3-dihydro-1H-indole-2-carboxylic acid;methanol
CID 174391428
dipropan-2-yl 3-formyl-2,3,4,4a,9,9a-hexahydrocarbazole-1,1-dicarboxylate
CID 20978727
(2S,4S)-2-propan-2-yl-1,2,3,4-tetrahydroquinoline-4-carboxylic acid
CID 99981851
1,2,3,4,4a,9,9a,10-octahydroacridine-9-carboxylic acid
CID 84694667
2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid
CID 55067394
argon;1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 158312958
N-[(2S,4R)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]-N-phenylacetamide
CID 687227
3-(2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-yl)propanoic acid
CID 67685683

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid (CID 2752416) is (1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid is C[C@@]1(CO)N[C@H](C(=O)O)CC2c3ccccc3NC21.
What is the InChIKey of (1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is VFBFHQPANIJOSR-POAFFCOJSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(7-17)12-9(6-11(16-14)13(18)19)8-4-2-3-5-10(8)15-12/h2-5,9,11-12,15-17H,6-7H2,1H3,(H,18,19)/t9?,11-,12?,14-/m0/s1.
What are the key properties of (1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid?
(1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 0.76, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(hydroxymethyl)-1-methyl-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 2752416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).