tert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate

C18H32N2O3 — CID 167561074

IUPACtert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate
SMILESC=CC[C@H](CN1CCCCC1)[C@H](NC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O3/c1-6-10-15(13-20-11-8-7-9-12-20)16(19-14(2)21)17(22)23-18(3,4)5/h6,15-16H,1,7-13H2,2-5H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyOQUDGTDMGCXFEP-CVEARBPZSA-N
MW324.47 g/mol
LogP2.51
Rot. Bonds7

About tert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate

tert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate (PubChem CID 167561074) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate
PubChem CID167561074
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Nametert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate
SMILESC=CC[C@H](CN1CCCCC1)[C@H](NC(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O3/c1-6-10-15(13-20-11-8-7-9-12-20)16(19-14(2)21)17(22)23-18(3,4)5/h6,15-16H,1,7-13H2,2-5H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyOQUDGTDMGCXFEP-CVEARBPZSA-N
XLogP2.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(1-pyrrolidin-1-ylpropan-2-ylamino)propanoate
CID 66337589
2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 104933588
4-O-tert-butyl 1-O-[2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] (E)-but-2-enedioate
CID 122436301
N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 61217024
tert-butyl N-[(2S)-4-methyl-1-piperidin-1-ylpentan-2-yl]carbamate
CID 11832975
tert-butyl N-[(2S)-3-methyl-1-pyrrolidin-1-ylpentan-2-yl]carbamate
CID 101375813
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
methyl 2-amino-3-piperidin-1-ylpropanoate
CID 10988984
tert-butyl 2-acetamidobutanoate
CID 14390034

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate?
The IUPAC name of tert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate (CID 167561074) is tert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate?
The canonical SMILES for tert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate is C=CC[C@H](CN1CCCCC1)[C@H](NC(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate?
The InChIKey is OQUDGTDMGCXFEP-CVEARBPZSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-6-10-15(13-20-11-8-7-9-12-20)16(19-14(2)21)17(22)23-18(3,4)5/h6,15-16H,1,7-13H2,2-5H3,(H,19,21)/t15-,16+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate?
tert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate has a molecular weight of 324.47 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-acetamido-3-(piperidin-1-ylmethyl)hex-5-enoate is sourced from PubChem (CID 167561074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).