1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen

C18H32N2O2 — CID 168882680

IUPAC1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen
SMILESC=C(CC)C(=O)[C@@H]1CCN(C(=O)C2CCC(NCC)CC2)C1.[H][H]
InChIInChI=1S/C18H30N2O2.H2/c1-4-13(3)17(21)15-10-11-20(12-15)18(22)14-6-8-16(9-7-14)19-5-2;/h14-16,19H,3-12H2,1-2H3;1H/t14?,15-,16?;/m1./s1
InChIKeySSQLEMVAZULZDQ-RPFJJZQVSA-N
MW308.47 g/mol
LogP2.78
Rot. Bonds6

About 1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen

1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen (PubChem CID 168882680) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen.

Molecular Properties

Compound Name1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen
PubChem CID168882680
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen
SMILESC=C(CC)C(=O)[C@@H]1CCN(C(=O)C2CCC(NCC)CC2)C1.[H][H]
InChIInChI=1S/C18H30N2O2.H2/c1-4-13(3)17(21)15-10-11-20(12-15)18(22)14-6-8-16(9-7-14)19-5-2;/h14-16,19H,3-12H2,1-2H3;1H/t14?,15-,16?;/m1./s1
InChIKeySSQLEMVAZULZDQ-RPFJJZQVSA-N
XLogP2.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen?
The IUPAC name of 1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen (CID 168882680) is 1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen.
What is the SMILES notation for 1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen?
The canonical SMILES for 1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen is C=C(CC)C(=O)[C@@H]1CCN(C(=O)C2CCC(NCC)CC2)C1.[H][H].
What is the InChIKey of 1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen?
The InChIKey is SSQLEMVAZULZDQ-RPFJJZQVSA-N. The full InChI is InChI=1S/C18H30N2O2.H2/c1-4-13(3)17(21)15-10-11-20(12-15)18(22)14-6-8-16(9-7-14)19-5-2;/h14-16,19H,3-12H2,1-2H3;1H/t14?,15-,16?;/m1./s1.
What are the key properties of 1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen?
1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen has a molecular weight of 308.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[4-(ethylamino)cyclohexanecarbonyl]pyrrolidin-3-yl]-2-methylidenebutan-1-one;molecular hydrogen is sourced from PubChem (CID 168882680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).