propyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate

C12H21NO3 — CID 167863391

IUPACpropyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
SMILESCCCOC(=O)CCNCC1CCC=CO1
InChIInChI=1S/C12H21NO3/c1-2-8-16-12(14)6-7-13-10-11-5-3-4-9-15-11/h4,9,11,13H,2-3,5-8,10H2,1H3
InChIKeyMXFVJQQPWCTMMT-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.61
Rot. Bonds7

About propyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate

propyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate (PubChem CID 167863391) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is propyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate.

Molecular Properties

Compound Namepropyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
PubChem CID167863391
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namepropyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
SMILESCCCOC(=O)CCNCC1CCC=CO1
InChIInChI=1S/C12H21NO3/c1-2-8-16-12(14)6-7-13-10-11-5-3-4-9-15-11/h4,9,11,13H,2-3,5-8,10H2,1H3
InChIKeyMXFVJQQPWCTMMT-UHFFFAOYSA-N
XLogP1.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.61
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

N-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl]-3-propan-2-yloxypropanamide
CID 97820590
ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)acetate
CID 19070281
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-(2-methylpropoxy)propan-1-amine
CID 62064374
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethoxyethanamine
CID 62064379
methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylpropanoate
CID 62064731
methyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoate
CID 62064739
4-(3,4-dihydro-2H-pyran-2-ylmethylamino)butanoic acid
CID 62064740
2-butoxy-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine
CID 62064933
3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-N-methylpropanamide
CID 62064941
methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
CID 62065106
ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate
CID 62065108
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methoxyethanamine
CID 62065419

Frequently Asked Questions

What is the IUPAC name of propyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
The IUPAC name of propyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate (CID 167863391) is propyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate.
What is the SMILES notation for propyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
The canonical SMILES for propyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate is CCCOC(=O)CCNCC1CCC=CO1.
What is the InChIKey of propyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
The InChIKey is MXFVJQQPWCTMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-8-16-12(14)6-7-13-10-11-5-3-4-9-15-11/h4,9,11,13H,2-3,5-8,10H2,1H3.
What are the key properties of propyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate?
propyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate has a molecular weight of 227.30 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propanoate is sourced from PubChem (CID 167863391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).