methyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate

C21H31N3O6 — CID 118313716

IUPACmethyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate
SMILESCOC(=O)NCCOc1cc(OC)cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c1
InChIInChI=1S/C21H31N3O6/c1-14(24(16-4-5-16)20(25)19-13-22-6-8-30-19)15-10-17(27-2)12-18(11-15)29-9-7-23-21(26)28-3/h10-12,14,16,19,22H,4-9,13H2,1-3H3,(H,23,26)/t14-,19-/m1/s1
InChIKeyHSLJDMSTZTUWFV-AUUYWEPGSA-N
MW421.49 g/mol
LogP1.47
Rot. Bonds9

About methyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate

methyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate (PubChem CID 118313716) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is methyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate
PubChem CID118313716
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Namemethyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate
SMILESCOC(=O)NCCOc1cc(OC)cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c1
InChIInChI=1S/C21H31N3O6/c1-14(24(16-4-5-16)20(25)19-13-22-6-8-30-19)15-10-17(27-2)12-18(11-15)29-9-7-23-21(26)28-3/h10-12,14,16,19,22H,4-9,13H2,1-3H3,(H,23,26)/t14-,19-/m1/s1
InChIKeyHSLJDMSTZTUWFV-AUUYWEPGSA-N
XLogP1.47
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate (CID 118313716) is methyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate is COC(=O)NCCOc1cc(OC)cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c1.
What is the InChIKey of methyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate?
The InChIKey is HSLJDMSTZTUWFV-AUUYWEPGSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-14(24(16-4-5-16)20(25)19-13-22-6-8-30-19)15-10-17(27-2)12-18(11-15)29-9-7-23-21(26)28-3/h10-12,14,16,19,22H,4-9,13H2,1-3H3,(H,23,26)/t14-,19-/m1/s1.
What are the key properties of methyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate?
methyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate has a molecular weight of 421.49 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]-5-methoxyphenoxy]ethyl]carbamate is sourced from PubChem (CID 118313716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).