2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone

C29H38N2O4 — CID 124982974

IUPAC2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C29H38N2O4/c1-28(2,3)24-12-10-23(11-13-24)27(33)31-15-7-14-29(21-31,22-35-25-8-5-4-6-9-25)20-26(32)30-16-18-34-19-17-30/h4-6,8-13H,7,14-22H2,1-3H3/t29-/m1/s1
InChIKeyNAUGVYHJQDEHPC-GDLZYMKVSA-N
MW478.63 g/mol
LogP4.53
Rot. Bonds6

About 2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 124982974) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
PubChem CID124982974
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C29H38N2O4/c1-28(2,3)24-12-10-23(11-13-24)27(33)31-15-7-14-29(21-31,22-35-25-8-5-4-6-9-25)20-26(32)30-16-18-34-19-17-30/h4-6,8-13H,7,14-22H2,1-3H3/t29-/m1/s1
InChIKeyNAUGVYHJQDEHPC-GDLZYMKVSA-N
XLogP4.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

2-[1-benzoyl-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 155990434
1-morpholin-4-yl-2-[3-(phenoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]piperidin-3-yl]ethanone
CID 110081692
2-[(3R)-1-benzoyl-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124946304
2-[1-(4-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110080728
2-[1-(3-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110081704
3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 125010904
2-[(3R)-1-(4-chlorobenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125013729
2-[(3S)-1-(4-methylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125017426
(2R)-1-[(3R)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 125010577
(2R)-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 125010579
2-[(3S)-1-(2-chlorobenzoyl)-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124978735
2-[1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110081701

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone (CID 124982974) is 2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone is CC(C)(C)c1ccc(C(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCOCC3)C2)cc1.
What is the InChIKey of 2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
The InChIKey is NAUGVYHJQDEHPC-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-28(2,3)24-12-10-23(11-13-24)27(33)31-15-7-14-29(21-31,22-35-25-8-5-4-6-9-25)20-26(32)30-16-18-34-19-17-30/h4-6,8-13H,7,14-22H2,1-3H3/t29-/m1/s1.
What are the key properties of 2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone?
2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 478.63 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(4-tert-butylbenzoyl)-3-(phenoxymethyl)piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 124982974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).