N-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one

C36H65N5O3 — CID 159928958

IUPACN-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)(C)C)CC1.C=CC(=O)N[C@@H]1CCCN(C(C)(C)C)C1.C=CC(=O)N[C@H]1CCCN(C(C)(C)C)C1
InChIInChI=1S/2C12H22N2O.C12H21NO/c2*1-5-11(15)13-10-7-6-8-14(9-10)12(2,3)4;1-5-11(14)13-8-6-10(7-9-13)12(2,3)4/h2*5,10H,1,6-9H2,2-4H3,(H,13,15);5,10H,1,6-9H2,2-4H3/t2*10-;/m10./s1
InChIKeyNZJRNJOXVFHLEF-DKWNGVGWSA-N
MW615.95 g/mol
LogP5.56
Rot. Bonds5

About N-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one

N-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 159928958) has the molecular formula C36H65N5O3 and a molecular weight of 615.95 g/mol. Its IUPAC name is N-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound NameN-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
PubChem CID159928958
Molecular FormulaC36H65N5O3
Molecular Weight615.95 g/mol
Exact Mass615.51
IUPAC NameN-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)(C)C)CC1.C=CC(=O)N[C@@H]1CCCN(C(C)(C)C)C1.C=CC(=O)N[C@H]1CCCN(C(C)(C)C)C1
InChIInChI=1S/2C12H22N2O.C12H21NO/c2*1-5-11(15)13-10-7-6-8-14(9-10)12(2,3)4;1-5-11(14)13-8-6-10(7-9-13)12(2,3)4/h2*5,10H,1,6-9H2,2-4H3,(H,13,15);5,10H,1,6-9H2,2-4H3/t2*10-;/m10./s1
InChIKeyNZJRNJOXVFHLEF-DKWNGVGWSA-N
XLogP5.56
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.95
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of N-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one (CID 159928958) is N-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for N-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for N-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC(C(C)(C)C)CC1.C=CC(=O)N[C@@H]1CCCN(C(C)(C)C)C1.C=CC(=O)N[C@H]1CCCN(C(C)(C)C)C1.
What is the InChIKey of N-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is NZJRNJOXVFHLEF-DKWNGVGWSA-N. The full InChI is InChI=1S/2C12H22N2O.C12H21NO/c2*1-5-11(15)13-10-7-6-8-14(9-10)12(2,3)4;1-5-11(14)13-8-6-10(7-9-13)12(2,3)4/h2*5,10H,1,6-9H2,2-4H3,(H,13,15);5,10H,1,6-9H2,2-4H3/t2*10-;/m10./s1.
What are the key properties of N-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one?
N-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 615.95 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-tert-butylpiperidin-3-yl]prop-2-enamide;N-[(3R)-1-tert-butylpiperidin-3-yl]prop-2-enamide;1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 159928958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).