tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane

C25H35ClN2O4 — CID 145273604

IUPACtert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(O)C(O)C1.Cc1ccc2[nH]c3ccc(Cl)cc3c2c1
InChIInChI=1S/C13H10ClN.C10H19NO4.C2H6/c1-8-2-4-12-10(6-8)11-7-9(14)3-5-13(11)15-12;1-10(2,3)15-9(14)11-5-4-7(12)8(13)6-11;1-2/h2-7,15H,1H3;7-8,12-13H,4-6H2,1-3H3;1-2H3
InChIKeyPQJZAHVLFAITRD-UHFFFAOYSA-N
MW463.02 g/mol
LogP5.66
Rot. Bonds

About tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane

tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane (PubChem CID 145273604) has the molecular formula C25H35ClN2O4 and a molecular weight of 463.02 g/mol. Its IUPAC name is tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane.

Molecular Properties

Compound Nametert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane
PubChem CID145273604
Molecular FormulaC25H35ClN2O4
Molecular Weight463.02 g/mol
Exact Mass462.23
IUPAC Nametert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(O)C(O)C1.Cc1ccc2[nH]c3ccc(Cl)cc3c2c1
InChIInChI=1S/C13H10ClN.C10H19NO4.C2H6/c1-8-2-4-12-10(6-8)11-7-9(14)3-5-13(11)15-12;1-10(2,3)15-9(14)11-5-4-7(12)8(13)6-11;1-2/h2-7,15H,1H3;7-8,12-13H,4-6H2,1-3H3;1-2H3
InChIKeyPQJZAHVLFAITRD-UHFFFAOYSA-N
XLogP5.66
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 90279960
tert-butyl (3R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxyazepane-1-carboxylate
CID 129133337
tert-butyl 3-(5-methyl-2H-indazol-3-yl)pyrrolidine-1-carboxylate
CID 167016878
tert-butyl (3R)-4-(3,6-dichloropyrido[2,3-b]indol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 118595162
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
tert-butyl 4-(5-methyl-2H-indazol-3-yl)piperidine-1-carboxylate
CID 167016405
tert-butyl 3-[2-amino-1-(5-methyl-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate
CID 83976388
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl 4-(5-chloro-1H-indol-3-yl)piperidine-1-carboxylate;5-chloro-3-piperidin-4-yl-1H-indole;hydrochloride
CID 161384154
tert-butyl (3S,4S)-4-(3,5-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566713
tert-butyl (4S)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]piperidine-1-carboxylate
CID 68602421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane?
The IUPAC name of tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane (CID 145273604) is tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane.
What is the SMILES notation for tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane?
The canonical SMILES for tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane is CC.CC(C)(C)OC(=O)N1CCC(O)C(O)C1.Cc1ccc2[nH]c3ccc(Cl)cc3c2c1.
What is the InChIKey of tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane?
The InChIKey is PQJZAHVLFAITRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN.C10H19NO4.C2H6/c1-8-2-4-12-10(6-8)11-7-9(14)3-5-13(11)15-12;1-10(2,3)15-9(14)11-5-4-7(12)8(13)6-11;1-2/h2-7,15H,1H3;7-8,12-13H,4-6H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane?
tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane has a molecular weight of 463.02 g/mol, XLogP of 5.66, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane is sourced from PubChem (CID 145273604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).