methyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate

C27H38N2O5 — CID 177290604

IUPACmethyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate
SMILESC=C1C(=O)[C@](C)(C(=O)OC)[C@@H](CC(=O)N2CCC(CNc3ccccc3)CC2)O[C@H]1CC(C)C
InChIInChI=1S/C27H38N2O5/c1-18(2)15-22-19(3)25(31)27(4,26(32)33-5)23(34-22)16-24(30)29-13-11-20(12-14-29)17-28-21-9-7-6-8-10-21/h6-10,18,20,22-23,28H,3,11-17H2,1-2,4-5H3/t22-,23+,27+/m0/s1
InChIKeyLRHOOOGAXPHDQK-QHWMMSMNSA-N
MW470.61 g/mol
LogP3.85
Rot. Bonds8

About methyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate

methyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate (PubChem CID 177290604) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is methyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate
PubChem CID177290604
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Namemethyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate
SMILESC=C1C(=O)[C@](C)(C(=O)OC)[C@@H](CC(=O)N2CCC(CNc3ccccc3)CC2)O[C@H]1CC(C)C
InChIInChI=1S/C27H38N2O5/c1-18(2)15-22-19(3)25(31)27(4,26(32)33-5)23(34-22)16-24(30)29-13-11-20(12-14-29)17-28-21-9-7-6-8-10-21/h6-10,18,20,22-23,28H,3,11-17H2,1-2,4-5H3/t22-,23+,27+/m0/s1
InChIKeyLRHOOOGAXPHDQK-QHWMMSMNSA-N
XLogP3.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate with MolForge

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Related Compounds

2-anilino-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103812443
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
2-anilino-1-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]ethanone
CID 70342538
methyl 4-(2-anilinoacetyl)piperazine-1-carboxylate
CID 61042223
2-anilino-1-(4-ethylazepan-1-yl)ethanone;hydrochloride
CID 119794892
N-[[4-(anilinomethyl)cyclohexyl]methyl]aniline;ethane;methanol
CID 143136691
2-anilino-1-[4-(2-hydroxyethoxy)piperidin-1-yl]ethanone
CID 82695740
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxyanilino)ethanone
CID 119644996
2-anilino-1-(4-phenylpiperidin-1-yl)ethanone;hydrochloride
CID 119703042
benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
2-(1-acetylpiperidin-4-yl)-1-[4-(3-phenoxy-1-propan-2-ylazetidin-2-yl)piperidin-1-yl]ethanone
CID 171142536
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[4-(2-methylpropoxy)phenyl]ethanone
CID 119645678

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate?
The IUPAC name of methyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate (CID 177290604) is methyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate.
What is the SMILES notation for methyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate?
The canonical SMILES for methyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate is C=C1C(=O)[C@](C)(C(=O)OC)[C@@H](CC(=O)N2CCC(CNc3ccccc3)CC2)O[C@H]1CC(C)C.
What is the InChIKey of methyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate?
The InChIKey is LRHOOOGAXPHDQK-QHWMMSMNSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-18(2)15-22-19(3)25(31)27(4,26(32)33-5)23(34-22)16-24(30)29-13-11-20(12-14-29)17-28-21-9-7-6-8-10-21/h6-10,18,20,22-23,28H,3,11-17H2,1-2,4-5H3/t22-,23+,27+/m0/s1.
What are the key properties of methyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate?
methyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate has a molecular weight of 470.61 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6S)-2-[2-[4-(anilinomethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-5-methylidene-6-(2-methylpropyl)-4-oxooxane-3-carboxylate is sourced from PubChem (CID 177290604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).