methyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate

C17H25NO3 — CID 129463418

IUPACmethyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate
SMILESCOC(=O)CCN(C)[C@@H]1CCCC[C@H]1Oc1ccccc1
InChIInChI=1S/C17H25NO3/c1-18(13-12-17(19)20-2)15-10-6-7-11-16(15)21-14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyNSPIHLJDVJDQKM-HZPDHXFCSA-N
MW291.39 g/mol
LogP2.87
Rot. Bonds6

About methyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate

methyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate (PubChem CID 129463418) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate
PubChem CID129463418
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate
SMILESCOC(=O)CCN(C)[C@@H]1CCCC[C@H]1Oc1ccccc1
InChIInChI=1S/C17H25NO3/c1-18(13-12-17(19)20-2)15-10-6-7-11-16(15)21-14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyNSPIHLJDVJDQKM-HZPDHXFCSA-N
XLogP2.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate (CID 129463418) is methyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate is COC(=O)CCN(C)[C@@H]1CCCC[C@H]1Oc1ccccc1.
What is the InChIKey of methyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate?
The InChIKey is NSPIHLJDVJDQKM-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H25NO3/c1-18(13-12-17(19)20-2)15-10-6-7-11-16(15)21-14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-13H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of methyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate?
methyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate has a molecular weight of 291.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[(1R,2R)-2-phenoxycyclohexyl]amino]propanoate is sourced from PubChem (CID 129463418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).