ethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate

C16H31NO3 — CID 66226799

IUPACethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate
SMILESCCNC(COCCC(C)(C)C)(C(=O)OCC)C1CC1
InChIInChI=1S/C16H31NO3/c1-6-17-16(13-8-9-13,14(18)20-7-2)12-19-11-10-15(3,4)5/h13,17H,6-12H2,1-5H3
InChIKeyBSRQCZUFBNMSAE-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.76
Rot. Bonds9

About ethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate

ethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate (PubChem CID 66226799) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate
PubChem CID66226799
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Nameethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate
SMILESCCNC(COCCC(C)(C)C)(C(=O)OCC)C1CC1
InChIInChI=1S/C16H31NO3/c1-6-17-16(13-8-9-13,14(18)20-7-2)12-19-11-10-15(3,4)5/h13,17H,6-12H2,1-5H3
InChIKeyBSRQCZUFBNMSAE-UHFFFAOYSA-N
XLogP2.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.76
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

ethyl 2-cyclopropyl-2-(ethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 63921714
ethyl 2-cyclopropyl-3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoate
CID 106666798
ethyl 2-cyclopropyl-2-(ethylamino)-3-(oxolan-3-ylmethoxy)propanoate
CID 63919336
ethyl 2-cyclopropyl-3-(2-cyclopropylethoxy)-2-(methylamino)propanoate
CID 106204240
3-butoxy-2-cyclopropyl-2-(ethylamino)propanamide
CID 63918660
ethyl 2-cyclopropyl-3-(3-methoxypropoxy)-2-(methylamino)propanoate
CID 63918950
ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate
CID 63921121
3-(2-butoxyethoxy)-2-cyclopropyl-2-(ethylamino)propanamide
CID 63919349
ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate
CID 63915893
ethyl 2-cyclopropyl-2-(ethylamino)propanoate
CID 60788384
2-cyclopropyl-2-(ethylamino)-3-heptoxypropanamide
CID 63921120
ethyl 2-cyclopropyl-3-pentoxy-2-(propan-2-ylamino)propanoate
CID 63920206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate?
The IUPAC name of ethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate (CID 66226799) is ethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate?
The canonical SMILES for ethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate is CCNC(COCCC(C)(C)C)(C(=O)OCC)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate?
The InChIKey is BSRQCZUFBNMSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-6-17-16(13-8-9-13,14(18)20-7-2)12-19-11-10-15(3,4)5/h13,17H,6-12H2,1-5H3.
What are the key properties of ethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate?
ethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate has a molecular weight of 285.43 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate is sourced from PubChem (CID 66226799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).