[4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid

C24H38N2O4 — CID 155971738

IUPAC[4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid
SMILESCCCC[C@@H]1CN(C2CCN(C(=O)c3ccccc3)CC2)C[C@H](C(C)C)O1.O=CO
InChIInChI=1S/C23H36N2O2.CH2O2/c1-4-5-11-21-16-25(17-22(27-21)18(2)3)20-12-14-24(15-13-20)23(26)19-9-7-6-8-10-19;2-1-3/h6-10,18,20-22H,4-5,11-17H2,1-3H3;1H,(H,2,3)/t21-,22-;/m1./s1
InChIKeyBQRVCIMFNDNNGQ-HLUKFBSCSA-N
MW418.58 g/mol
LogP3.91
Rot. Bonds6

About [4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid

[4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid (PubChem CID 155971738) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is [4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid.

Molecular Properties

Compound Name[4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid
PubChem CID155971738
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name[4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid
SMILESCCCC[C@@H]1CN(C2CCN(C(=O)c3ccccc3)CC2)C[C@H](C(C)C)O1.O=CO
InChIInChI=1S/C23H36N2O2.CH2O2/c1-4-5-11-21-16-25(17-22(27-21)18(2)3)20-12-14-24(15-13-20)23(26)19-9-7-6-8-10-19;2-1-3/h6-10,18,20-22H,4-5,11-17H2,1-3H3;1H,(H,2,3)/t21-,22-;/m1./s1
InChIKeyBQRVCIMFNDNNGQ-HLUKFBSCSA-N
XLogP3.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid?
The IUPAC name of [4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid (CID 155971738) is [4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid.
What is the SMILES notation for [4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid?
The canonical SMILES for [4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid is CCCC[C@@H]1CN(C2CCN(C(=O)c3ccccc3)CC2)C[C@H](C(C)C)O1.O=CO.
What is the InChIKey of [4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid?
The InChIKey is BQRVCIMFNDNNGQ-HLUKFBSCSA-N. The full InChI is InChI=1S/C23H36N2O2.CH2O2/c1-4-5-11-21-16-25(17-22(27-21)18(2)3)20-12-14-24(15-13-20)23(26)19-9-7-6-8-10-19;2-1-3/h6-10,18,20-22H,4-5,11-17H2,1-3H3;1H,(H,2,3)/t21-,22-;/m1./s1.
What are the key properties of [4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid?
[4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid has a molecular weight of 418.58 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]piperidin-1-yl]-phenylmethanone;formic acid is sourced from PubChem (CID 155971738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).