1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane

C39H86N4O3 — CID 159164271

IUPAC1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane
SMILESC.C.C.CC(C)(C)N1CCC(C(=O)O)C1.CC(C)(C)N1CCOCC1.CC1CCN(C(C)(C)C)C1.CC1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H21N.C9H17NO2.C9H19N.C8H17NO.3CH4/c1-9-5-7-11(8-6-9)10(2,3)4;1-9(2,3)10-5-4-7(6-10)8(11)12;1-8-5-6-10(7-8)9(2,3)4;1-8(2,3)9-4-6-10-7-5-9;;;/h9H,5-8H2,1-4H3;7H,4-6H2,1-3H3,(H,11,12);8H,5-7H2,1-4H3;4-7H2,1-3H3;3*1H4
InChIKeyKKWKDDCRKKQIQX-UHFFFAOYSA-N
MW659.14 g/mol
LogP8.86
Rot. Bonds1

About 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane

1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane (PubChem CID 159164271) has the molecular formula C39H86N4O3 and a molecular weight of 659.14 g/mol. Its IUPAC name is 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane.

Molecular Properties

Compound Name1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane
PubChem CID159164271
Molecular FormulaC39H86N4O3
Molecular Weight659.14 g/mol
Exact Mass658.67
IUPAC Name1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane
SMILESC.C.C.CC(C)(C)N1CCC(C(=O)O)C1.CC(C)(C)N1CCOCC1.CC1CCN(C(C)(C)C)C1.CC1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H21N.C9H17NO2.C9H19N.C8H17NO.3CH4/c1-9-5-7-11(8-6-9)10(2,3)4;1-9(2,3)10-5-4-7(6-10)8(11)12;1-8-5-6-10(7-8)9(2,3)4;1-8(2,3)9-4-6-10-7-5-9;;;/h9H,5-8H2,1-4H3;7H,4-6H2,1-3H3,(H,11,12);8H,5-7H2,1-4H3;4-7H2,1-3H3;3*1H4
InChIKeyKKWKDDCRKKQIQX-UHFFFAOYSA-N
XLogP8.86
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.14
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-tert-butylpiperidin-4-yl)-morpholin-4-ylmethanone
CID 21061611
4-tert-butylmorpholine;1-tert-butylpyrrolidin-3-amine
CID 159962975
1-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 144895414
(3R)-1-tert-butyl-N-methylpyrrolidine-3-carboxamide
CID 129035159
(3S)-1-tert-butyl-3-methylpyrrolidine;(3S)-1-tert-butylpyrrolidin-3-amine
CID 159904713
1-(7-methyltridecan-7-yl)pyrrolidine-3-carboxylic acid
CID 138747066
1-tert-butylazetidine;4-tert-butylmorpholine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;ethane;methane
CID 157094866
4-(1-tert-butylpyrrolidin-3-yl)morpholine
CID 58364982
1-(2-morpholin-4-yl-2-oxoethyl)pyrrolidine-3-carboxylic acid
CID 63032240
4-tert-butylmorpholine;2-methoxy-2-methylpropane
CID 159275308
1-(3-morpholin-4-ylpyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 63550050
[4-(morpholine-4-carbonyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174964171

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane?
The IUPAC name of 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane (CID 159164271) is 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane.
What is the SMILES notation for 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane?
The canonical SMILES for 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane is C.C.C.CC(C)(C)N1CCC(C(=O)O)C1.CC(C)(C)N1CCOCC1.CC1CCN(C(C)(C)C)C1.CC1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane?
The InChIKey is KKWKDDCRKKQIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N.C9H17NO2.C9H19N.C8H17NO.3CH4/c1-9-5-7-11(8-6-9)10(2,3)4;1-9(2,3)10-5-4-7(6-10)8(11)12;1-8-5-6-10(7-8)9(2,3)4;1-8(2,3)9-4-6-10-7-5-9;;;/h9H,5-8H2,1-4H3;7H,4-6H2,1-3H3,(H,11,12);8H,5-7H2,1-4H3;4-7H2,1-3H3;3*1H4.
What are the key properties of 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane?
1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane has a molecular weight of 659.14 g/mol, XLogP of 8.86, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylpiperidine;1-tert-butyl-3-methylpyrrolidine;4-tert-butylmorpholine;1-tert-butylpyrrolidine-3-carboxylic acid;methane is sourced from PubChem (CID 159164271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).