methyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate

C20H31NO3 — CID 155510008

IUPACmethyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate
SMILESCOC(=O)CCCCN1C[C@@H](c2ccccc2)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C20H31NO3/c1-20(2,3)18-15-21(13-9-8-12-19(22)23-4)14-17(24-18)16-10-6-5-7-11-16/h5-7,10-11,17-18H,8-9,12-15H2,1-4H3/t17-,18+/m0/s1
InChIKeyCIZDZQQCMFCHMM-ZWKOTPCHSA-N
MW333.47 g/mol
LogP3.82
Rot. Bonds6

About methyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate

methyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate (PubChem CID 155510008) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is methyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate
PubChem CID155510008
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Namemethyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate
SMILESCOC(=O)CCCCN1C[C@@H](c2ccccc2)O[C@@H](C(C)(C)C)C1
InChIInChI=1S/C20H31NO3/c1-20(2,3)18-15-21(13-9-8-12-19(22)23-4)14-17(24-18)16-10-6-5-7-11-16/h5-7,10-11,17-18H,8-9,12-15H2,1-4H3/t17-,18+/m0/s1
InChIKeyCIZDZQQCMFCHMM-ZWKOTPCHSA-N
XLogP3.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate?
The IUPAC name of methyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate (CID 155510008) is methyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate.
What is the SMILES notation for methyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate?
The canonical SMILES for methyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate is COC(=O)CCCCN1C[C@@H](c2ccccc2)O[C@@H](C(C)(C)C)C1.
What is the InChIKey of methyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate?
The InChIKey is CIZDZQQCMFCHMM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H31NO3/c1-20(2,3)18-15-21(13-9-8-12-19(22)23-4)14-17(24-18)16-10-6-5-7-11-16/h5-7,10-11,17-18H,8-9,12-15H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of methyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate?
methyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate has a molecular weight of 333.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]pentanoate is sourced from PubChem (CID 155510008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).