(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide

C14H27N2O+ — CID 7157270

IUPAC(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2C[NH2+]1
InChIInChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/p+1/t10-,11-,12-/m0/s1
InChIKeyUPZBXVBPICTBDP-SRVKXCTJSA-O
MW239.38 g/mol
LogP1.04
Rot. Bonds1

About (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide

(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide (PubChem CID 7157270) has the molecular formula C14H27N2O+ and a molecular weight of 239.38 g/mol. Its IUPAC name is (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide.

Molecular Properties

Compound Name(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide
PubChem CID7157270
Molecular FormulaC14H27N2O+
Molecular Weight239.38 g/mol
Exact Mass239.21
IUPAC Name(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2C[NH2+]1
InChIInChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/p+1/t10-,11-,12-/m0/s1
InChIKeyUPZBXVBPICTBDP-SRVKXCTJSA-O
XLogP1.04
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide with MolForge

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Related Compounds

N-(tert-butyl)decahydroisoquinoline-3-carboxamide
CID 3667935
(3S,4aS,8aS)-N-(tert-Butyl)decahydroisoquinoline-3-carboxamide
CID 454736
1,4-Diazaspiro(5.5)undecan-5-one
CID 24217904
Decahydro-2-methyl-N-(1-methylpropyl)-4-quinolinecarboxamide
CID 47002944
(3S,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
CID 447214
2,2-Dimethyl-4-(propan-2-yl)-1,4-diazaspiro[5.5]undecan-5-one
CID 12580993
3-(Cyclohexylmethyl)piperazin-2-one
CID 80401292
(2S)-2-amino-2-cyclohexyl-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 99776273
(3S)-3-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]piperazine-2,5-dione
CID 131938554
(3R)-3-(cyclohexylmethyl)piperazin-2-one
CID 124512523
(3S,6S)-3-(cyclohexylmethyl)-6-propan-2-ylpiperazine-2,5-dione
CID 11807161
3,3-Dimethyl-1-propan-2-yl-1,4-diazaspiro[5.5]undecan-5-one
CID 12581001

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide?
The IUPAC name of (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide (CID 7157270) is (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide.
What is the SMILES notation for (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide?
The canonical SMILES for (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide is CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2C[NH2+]1.
What is the InChIKey of (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide?
The InChIKey is UPZBXVBPICTBDP-SRVKXCTJSA-O. The full InChI is InChI=1S/C14H26N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h10-12,15H,4-9H2,1-3H3,(H,16,17)/p+1/t10-,11-,12-/m0/s1.
What are the key properties of (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide?
(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide has a molecular weight of 239.38 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-3-carboxamide is sourced from PubChem (CID 7157270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).