(3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine

C39H85N7 — CID 158169457

IUPAC(3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine
SMILESCC(C)(C)N1CCC[C@@H](N)C1.CC(C)(C)N1CC[C@H](CN)C1.CC[C@@H]1CCCN(C(C)(C)C)C1.C[C@H]1CCN(C(C)(C)C)C[C@@H]1N
InChIInChI=1S/C11H23N.C10H22N2.2C9H20N2/c1-5-10-7-6-8-12(9-10)11(2,3)4;1-8-5-6-12(7-9(8)11)10(2,3)4;1-9(2,3)11-5-4-8(6-10)7-11;1-9(2,3)11-6-4-5-8(10)7-11/h10H,5-9H2,1-4H3;8-9H,5-7,11H2,1-4H3;2*8H,4-7,10H2,1-3H3/t10-;8-,9-;2*8-/m1011/s1
InChIKeyFXGPWJXKVMDJCW-FBISRCSASA-N
MW652.16 g/mol
LogP6.63
Rot. Bonds2

About (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine

(3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine (PubChem CID 158169457) has the molecular formula C39H85N7 and a molecular weight of 652.16 g/mol. Its IUPAC name is (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name(3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine
PubChem CID158169457
Molecular FormulaC39H85N7
Molecular Weight652.16 g/mol
Exact Mass651.69
IUPAC Name(3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine
SMILESCC(C)(C)N1CCC[C@@H](N)C1.CC(C)(C)N1CC[C@H](CN)C1.CC[C@@H]1CCCN(C(C)(C)C)C1.C[C@H]1CCN(C(C)(C)C)C[C@@H]1N
InChIInChI=1S/C11H23N.C10H22N2.2C9H20N2/c1-5-10-7-6-8-12(9-10)11(2,3)4;1-8-5-6-12(7-9(8)11)10(2,3)4;1-9(2,3)11-5-4-8(6-10)7-11;1-9(2,3)11-6-4-5-8(10)7-11/h10H,5-9H2,1-4H3;8-9H,5-7,11H2,1-4H3;2*8H,4-7,10H2,1-3H3/t10-;8-,9-;2*8-/m1011/s1
InChIKeyFXGPWJXKVMDJCW-FBISRCSASA-N
XLogP6.63
TPSA91.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.16
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine?
The IUPAC name of (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine (CID 158169457) is (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine?
The canonical SMILES for (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine is CC(C)(C)N1CCC[C@@H](N)C1.CC(C)(C)N1CC[C@H](CN)C1.CC[C@@H]1CCCN(C(C)(C)C)C1.C[C@H]1CCN(C(C)(C)C)C[C@@H]1N.
What is the InChIKey of (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine?
The InChIKey is FXGPWJXKVMDJCW-FBISRCSASA-N. The full InChI is InChI=1S/C11H23N.C10H22N2.2C9H20N2/c1-5-10-7-6-8-12(9-10)11(2,3)4;1-8-5-6-12(7-9(8)11)10(2,3)4;1-9(2,3)11-5-4-8(6-10)7-11;1-9(2,3)11-6-4-5-8(10)7-11/h10H,5-9H2,1-4H3;8-9H,5-7,11H2,1-4H3;2*8H,4-7,10H2,1-3H3/t10-;8-,9-;2*8-/m1011/s1.
What are the key properties of (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine?
(3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine has a molecular weight of 652.16 g/mol, XLogP of 6.63, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butyl-3-ethylpiperidine;(3R,4S)-1-tert-butyl-4-methylpiperidin-3-amine;(3R)-1-tert-butylpiperidin-3-amine;[(3R)-1-tert-butylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 158169457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).