methyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate

C21H30N2O4 — CID 97252177

IUPACmethyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CN2[C@@H](C)COC[C@H]2c2ccccc2)CCCCC1
InChIInChI=1S/C21H30N2O4/c1-16-14-27-15-18(17-9-5-3-6-10-17)23(16)13-19(24)22-21(20(25)26-2)11-7-4-8-12-21/h3,5-6,9-10,16,18H,4,7-8,11-15H2,1-2H3,(H,22,24)/t16-,18-/m0/s1
InChIKeyDPEHMGDLFJKVSG-WMZOPIPTSA-N
MW374.48 g/mol
LogP2.44
Rot. Bonds5

About methyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate

methyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 97252177) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate
PubChem CID97252177
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namemethyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CN2[C@@H](C)COC[C@H]2c2ccccc2)CCCCC1
InChIInChI=1S/C21H30N2O4/c1-16-14-27-15-18(17-9-5-3-6-10-17)23(16)13-19(24)22-21(20(25)26-2)11-7-4-8-12-21/h3,5-6,9-10,16,18H,4,7-8,11-15H2,1-2H3,(H,22,24)/t16-,18-/m0/s1
InChIKeyDPEHMGDLFJKVSG-WMZOPIPTSA-N
XLogP2.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate (CID 97252177) is methyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)CN2[C@@H](C)COC[C@H]2c2ccccc2)CCCCC1.
What is the InChIKey of methyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is DPEHMGDLFJKVSG-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-16-14-27-15-18(17-9-5-3-6-10-17)23(16)13-19(24)22-21(20(25)26-2)11-7-4-8-12-21/h3,5-6,9-10,16,18H,4,7-8,11-15H2,1-2H3,(H,22,24)/t16-,18-/m0/s1.
What are the key properties of methyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[(3S,5R)-3-methyl-5-phenylmorpholin-4-yl]acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 97252177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).