methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate

C17H25NO3 — CID 63034786

IUPACmethyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate
SMILESCOC(=O)C(CCOCCCc1ccccc1)NC1CC1
InChIInChI=1S/C17H25NO3/c1-20-17(19)16(18-15-9-10-15)11-13-21-12-5-8-14-6-3-2-4-7-14/h2-4,6-7,15-16,18H,5,8-13H2,1H3
InChIKeyXQSSSKLECGFCSH-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.32
Rot. Bonds10

About methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate

methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate (PubChem CID 63034786) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate
PubChem CID63034786
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate
SMILESCOC(=O)C(CCOCCCc1ccccc1)NC1CC1
InChIInChI=1S/C17H25NO3/c1-20-17(19)16(18-15-9-10-15)11-13-21-12-5-8-14-6-3-2-4-7-14/h2-4,6-7,15-16,18H,5,8-13H2,1H3
InChIKeyXQSSSKLECGFCSH-UHFFFAOYSA-N
XLogP2.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(ethylamino)-4-(3-phenylpropoxy)butanoate
CID 63034614
methyl 2-(cyclopentylamino)-4-phenylbutanoate
CID 62881627
4-(3-phenylpropoxy)-2-(propan-2-ylamino)butanoic acid
CID 63035140
2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586
methyl 2-(cyclopropylamino)-4-[(2-methylpropan-2-yl)oxy]butanoate
CID 63041148
methyl (2S)-2-(3-phenylpropoxy)propanoate
CID 103337960
methyl (2R)-2-(3-phenylpropoxy)propanoate
CID 103337959
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
methyl 2-(cyclopropylamino)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 63028394
4-(2-butoxyethoxy)-2-(cyclopropylamino)butanoic acid
CID 63040953
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
[1-(2-methoxyethoxy)-6-phenylhexan-3-yl]hydrazine
CID 102929830

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate (CID 63034786) is methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate is COC(=O)C(CCOCCCc1ccccc1)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate?
The InChIKey is XQSSSKLECGFCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-20-17(19)16(18-15-9-10-15)11-13-21-12-5-8-14-6-3-2-4-7-14/h2-4,6-7,15-16,18H,5,8-13H2,1H3.
What are the key properties of methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate?
methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate has a molecular weight of 291.39 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate is sourced from PubChem (CID 63034786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).