tert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate

C18H31NO3 — CID 144567278

IUPACtert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate
SMILESC/C=C\C(=C/CC)C(O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31NO3/c1-6-8-14(9-7-2)16(20)15-10-12-19(13-11-15)17(21)22-18(3,4)5/h6,8-9,15-16,20H,7,10-13H2,1-5H3/b8-6-,14-9+
InChIKeyTUAVKBPZJPGRDD-CURXYISGSA-N
MW309.45 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate

tert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate (PubChem CID 144567278) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is tert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate
PubChem CID144567278
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Nametert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate
SMILESC/C=C\C(=C/CC)C(O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31NO3/c1-6-8-14(9-7-2)16(20)15-10-12-19(13-11-15)17(21)22-18(3,4)5/h6,8-9,15-16,20H,7,10-13H2,1-5H3/b8-6-,14-9+
InChIKeyTUAVKBPZJPGRDD-CURXYISGSA-N
XLogP3.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 4-[(1E)-3-hydroxyprop-1-en-1-yl]piperidine-1-carboxylate
CID 58128481
Tert-butyl 4-[(8-fluorocycloocta-1,3,7-trien-1-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 123229181
tert-butyl 4-fluoro-8-(hydroxymethyl)-3,4,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 124031255
tert-butyl 4-fluoro-8-(hydroxymethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline-2-carboxylate
CID 140262543
ethane;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3E,6E,7Z)-6-ethylidene-5-hydroxy-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-yl]piperidine-1-carboxylate;methane
CID 145607685
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2Z,4E,6E,7Z)-4,6-di(ethylidene)-5-hydroxynona-2,7-dien-5-yl]piperidine-1-carboxylate
CID 170151280
t-Butyl (3r,4s)-4-hydroxy-3-(3-methylbut-2-en-1-yl)piperidine-1-carboxylate
CID 129759215
tert-butyl 4-[(1R)-1-hydroxybut-3-enyl]piperidine-1-carboxylate
CID 146167468
Tert-butyl 4-(1-hydroxy-2-methylprop-2-enyl)piperidine-1-carboxylate
CID 162418806
tert-butyl 4-[(1R,2S)-1-hydroxy-2-methylbut-3-enyl]piperidine-1-carboxylate
CID 164669586
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3E,6E,7Z)-6-ethylidene-5-hydroxy-4-[(Z)-prop-1-enyl]deca-1,3,7,9-tetraen-5-yl]piperidine-1-carboxylate
CID 145607686
tert-butyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate
CID 10467554

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate (CID 144567278) is tert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate is C/C=C\C(=C/CC)C(O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate?
The InChIKey is TUAVKBPZJPGRDD-CURXYISGSA-N. The full InChI is InChI=1S/C18H31NO3/c1-6-8-14(9-7-2)16(20)15-10-12-19(13-11-15)17(21)22-18(3,4)5/h6,8-9,15-16,20H,7,10-13H2,1-5H3/b8-6-,14-9+.
What are the key properties of tert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate?
tert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-1-hydroxy-2-[(Z)-prop-1-enyl]pent-2-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 144567278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).