methyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate

C18H34N2O2 — CID 59033018

IUPACmethyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate
SMILESCOC(=O)C(C)N(C)C1C[C@H](CN2CCC(C)CC2)[C@@H](C)C1
InChIInChI=1S/C18H34N2O2/c1-13-6-8-20(9-7-13)12-16-11-17(10-14(16)2)19(4)15(3)18(21)22-5/h13-17H,6-12H2,1-5H3/t14-,15?,16+,17?/m0/s1
InChIKeyLGJIYRSFLWSVNM-ORBLRFAASA-N
MW310.48 g/mol
LogP2.63
Rot. Bonds5

About methyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate

methyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate (PubChem CID 59033018) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is methyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate
PubChem CID59033018
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Namemethyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate
SMILESCOC(=O)C(C)N(C)C1C[C@H](CN2CCC(C)CC2)[C@@H](C)C1
InChIInChI=1S/C18H34N2O2/c1-13-6-8-20(9-7-13)12-16-11-17(10-14(16)2)19(4)15(3)18(21)22-5/h13-17H,6-12H2,1-5H3/t14-,15?,16+,17?/m0/s1
InChIKeyLGJIYRSFLWSVNM-ORBLRFAASA-N
XLogP2.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate?
The IUPAC name of methyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate (CID 59033018) is methyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate.
What is the SMILES notation for methyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate?
The canonical SMILES for methyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate is COC(=O)C(C)N(C)C1C[C@H](CN2CCC(C)CC2)[C@@H](C)C1.
What is the InChIKey of methyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate?
The InChIKey is LGJIYRSFLWSVNM-ORBLRFAASA-N. The full InChI is InChI=1S/C18H34N2O2/c1-13-6-8-20(9-7-13)12-16-11-17(10-14(16)2)19(4)15(3)18(21)22-5/h13-17H,6-12H2,1-5H3/t14-,15?,16+,17?/m0/s1.
What are the key properties of methyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate?
methyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate has a molecular weight of 310.48 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(3S,4S)-3-methyl-4-[(4-methylpiperidin-1-yl)methyl]cyclopentyl]amino]propanoate is sourced from PubChem (CID 59033018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).