2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal

C16H27NO2 — CID 167443388

IUPAC2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal
SMILESC=C(C=O)C[C@@H]1CCCN1C(=O)CCC[C@@H](C)CC
InChIInChI=1S/C16H27NO2/c1-4-13(2)7-5-9-16(19)17-10-6-8-15(17)11-14(3)12-18/h12-13,15H,3-11H2,1-2H3/t13-,15-/m0/s1
InChIKeyHGRZIDJSFPMSMY-ZFWWWQNUSA-N
MW265.40 g/mol
LogP3.34
Rot. Bonds8

About 2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal

2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal (PubChem CID 167443388) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal.

Molecular Properties

Compound Name2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal
PubChem CID167443388
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal
SMILESC=C(C=O)C[C@@H]1CCCN1C(=O)CCC[C@@H](C)CC
InChIInChI=1S/C16H27NO2/c1-4-13(2)7-5-9-16(19)17-10-6-8-15(17)11-14(3)12-18/h12-13,15H,3-11H2,1-2H3/t13-,15-/m0/s1
InChIKeyHGRZIDJSFPMSMY-ZFWWWQNUSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal?
The IUPAC name of 2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal (CID 167443388) is 2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal.
What is the SMILES notation for 2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal?
The canonical SMILES for 2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal is C=C(C=O)C[C@@H]1CCCN1C(=O)CCC[C@@H](C)CC.
What is the InChIKey of 2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal?
The InChIKey is HGRZIDJSFPMSMY-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H27NO2/c1-4-13(2)7-5-9-16(19)17-10-6-8-15(17)11-14(3)12-18/h12-13,15H,3-11H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of 2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal?
2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal has a molecular weight of 265.40 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[(5S)-5-methylheptanoyl]pyrrolidin-2-yl]methyl]prop-2-enal is sourced from PubChem (CID 167443388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).