(3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C10H17NO2 — CID 23238236

IUPAC(3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1
InChIInChI=1S/C10H17NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h7-9,11H,1-6H2,(H,12,13)/t7-,8-,9+/m1/s1
InChIKeyNSENYWQRQUNUGD-HLTSFMKQSA-N
MW183.25 g/mol
LogP1.24
Rot. Bonds1

About (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

(3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 23238236) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID23238236
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1
InChIInChI=1S/C10H17NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h7-9,11H,1-6H2,(H,12,13)/t7-,8-,9+/m1/s1
InChIKeyNSENYWQRQUNUGD-HLTSFMKQSA-N
XLogP1.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3R,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 70087919
(3S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 23238234
4-(thian-3-yl)pyrrolidine-2-carboxylic acid
CID 117269957
(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
CID 688323
4-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylic acid
CID 117269878
2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)acetic acid
CID 586767
(2S,4S)-4-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid
CID 10036061
methyl (2S,4S)-4-cyclopentylpyrrolidine-2-carboxylate
CID 163224942
2-(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl)propanoic acid
CID 70354997
5-(1,1-dioxothian-3-yl)piperidine-2-carboxylic acid
CID 165455343
[(3S,4aR,6S,8aR)-3-carboxy-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl]methoxy-hydroxy-oxophosphanium
CID 67588360
(2S)-4-aminopyrrolidine-2-carboxylic acid
CID 21120376

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 23238236) is (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1.
What is the InChIKey of (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is NSENYWQRQUNUGD-HLTSFMKQSA-N. The full InChI is InChI=1S/C10H17NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h7-9,11H,1-6H2,(H,12,13)/t7-,8-,9+/m1/s1.
What are the key properties of (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 183.25 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23238236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).