tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate

C22H30N2O2 — CID 102369933

IUPACtert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
SMILESC[C@@H]1c2c([nH]c3ccccc23)C2(CCCCC2)N[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O2/c1-14-17-15-10-6-7-11-16(15)23-19(17)22(12-8-5-9-13-22)24-18(14)20(25)26-21(2,3)4/h6-7,10-11,14,18,23-24H,5,8-9,12-13H2,1-4H3/t14-,18+/m1/s1
InChIKeyCLOXMABNHRYULQ-KDOFPFPSSA-N
MW354.49 g/mol
LogP4.74
Rot. Bonds1

About tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate

tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate (PubChem CID 102369933) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
PubChem CID102369933
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Nametert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
SMILESC[C@@H]1c2c([nH]c3ccccc23)C2(CCCCC2)N[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30N2O2/c1-14-17-15-10-6-7-11-16(15)23-19(17)22(12-8-5-9-13-22)24-18(14)20(25)26-21(2,3)4/h6-7,10-11,14,18,23-24H,5,8-9,12-13H2,1-4H3/t14-,18+/m1/s1
InChIKeyCLOXMABNHRYULQ-KDOFPFPSSA-N
XLogP4.74
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4S)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 102369935
tert-butyl (3R,4S)-4-pentan-3-ylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 102369940
methyl (3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate
CID 51671010
(3S,4R)-N,4-diphenylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxamide
CID 10252434
(3R)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 6919140
acetic acid;spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 44667494
acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate
CID 52993766
ethyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclobutane]-3-carboxylate
CID 138114395
methyl spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,1'-cyclopentane]-3-carboxylate
CID 3277949
1-(2-tert-butyl-1,1,4-trimethyl-4,9-dihydro-3H-pyrido[3,4-b]indol-3-yl)-2,2-dimethylpropan-1-one
CID 59876267
tert-butyl (2S)-2-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)pyrrolidine-1-carboxylate
CID 10641942
4-(2,3-dimethoxyphenyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]
CID 4851787

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate (CID 102369933) is tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate is C[C@@H]1c2c([nH]c3ccccc23)C2(CCCCC2)N[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate?
The InChIKey is CLOXMABNHRYULQ-KDOFPFPSSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-14-17-15-10-6-7-11-16(15)23-19(17)22(12-8-5-9-13-22)24-18(14)20(25)26-21(2,3)4/h6-7,10-11,14,18,23-24H,5,8-9,12-13H2,1-4H3/t14-,18+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate?
tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate has a molecular weight of 354.49 g/mol, XLogP of 4.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylate is sourced from PubChem (CID 102369933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).