butyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate

C17H34N2O4 — CID 90330010

IUPACbutyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate
SMILESCCCCOC[C@H](NCC1(CO)CCCN1)C(=O)OCCCC
InChIInChI=1S/C17H34N2O4/c1-3-5-10-22-12-15(16(21)23-11-6-4-2)18-13-17(14-20)8-7-9-19-17/h15,18-20H,3-14H2,1-2H3/t15-,17?/m0/s1
InChIKeyOCGCQCVAJXTPTF-MYJWUSKBSA-N
MW330.47 g/mol
LogP1.22
Rot. Bonds13

About butyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate

butyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate (PubChem CID 90330010) has the molecular formula C17H34N2O4 and a molecular weight of 330.47 g/mol. Its IUPAC name is butyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate.

Molecular Properties

Compound Namebutyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate
PubChem CID90330010
Molecular FormulaC17H34N2O4
Molecular Weight330.47 g/mol
Exact Mass330.25
IUPAC Namebutyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate
SMILESCCCCOC[C@H](NCC1(CO)CCCN1)C(=O)OCCCC
InChIInChI=1S/C17H34N2O4/c1-3-5-10-22-12-15(16(21)23-11-6-4-2)18-13-17(14-20)8-7-9-19-17/h15,18-20H,3-14H2,1-2H3/t15-,17?/m0/s1
InChIKeyOCGCQCVAJXTPTF-MYJWUSKBSA-N
XLogP1.22
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(2-methoxyethoxy)propyl]pyrrolidin-2-yl]methanol
CID 103415296
methyl (2R)-3-butoxy-2-methylpropanoate
CID 88918019
(2R)-3-butoxy-2-(methylamino)propanoic acid
CID 89283521
3-(2-butoxyethoxy)-2-methylpropanoic acid
CID 43537971
methyl 2-hexylpyrrolidine-2-carboxylate
CID 123305776
ethyl 3-(2-butoxyethoxy)-2-methylpropanoate
CID 115002806
butyl 2-(propan-2-ylamino)butanoate
CID 59000489
2-ethylhexyl 2-propylpyrrolidine-2-carboxylate
CID 106978103
butyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 176639183
1-butoxy-3-[[1-(hydroxymethyl)cyclobutyl]amino]propan-2-ol
CID 107263123
2-(2-propoxyethyl)pyrrolidine-2-carboxylic acid
CID 106454936
butyl 3-hydroxy-2-methylpropanoate
CID 14114440

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate?
The IUPAC name of butyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate (CID 90330010) is butyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate.
What is the SMILES notation for butyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate?
The canonical SMILES for butyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate is CCCCOC[C@H](NCC1(CO)CCCN1)C(=O)OCCCC.
What is the InChIKey of butyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate?
The InChIKey is OCGCQCVAJXTPTF-MYJWUSKBSA-N. The full InChI is InChI=1S/C17H34N2O4/c1-3-5-10-22-12-15(16(21)23-11-6-4-2)18-13-17(14-20)8-7-9-19-17/h15,18-20H,3-14H2,1-2H3/t15-,17?/m0/s1.
What are the key properties of butyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate?
butyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate has a molecular weight of 330.47 g/mol, XLogP of 1.22, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3-butoxy-2-[[2-(hydroxymethyl)pyrrolidin-2-yl]methylamino]propanoate is sourced from PubChem (CID 90330010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).