(E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid

C18H29NO6 — CID 11845767

IUPAC(E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid
SMILESCCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1CC/C=C/C(=O)O
InChIInChI=1S/C18H29NO6/c1-5-24-16(22)14-10-11-19(17(23)25-18(2,3)4)12-13(14)8-6-7-9-15(20)21/h7,9,13-14H,5-6,8,10-12H2,1-4H3,(H,20,21)/b9-7+/t13-,14+/m1/s1
InChIKeyBFTDDNTXYCXVTF-QPJKDDTCSA-N
MW355.43 g/mol
LogP2.84
Rot. Bonds6

About (E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid

(E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid (PubChem CID 11845767) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is (E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid
PubChem CID11845767
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name(E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid
SMILESCCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1CC/C=C/C(=O)O
InChIInChI=1S/C18H29NO6/c1-5-24-16(22)14-10-11-19(17(23)25-18(2,3)4)12-13(14)8-6-7-9-15(20)21/h7,9,13-14H,5-6,8,10-12H2,1-4H3,(H,20,21)/b9-7+/t13-,14+/m1/s1
InChIKeyBFTDDNTXYCXVTF-QPJKDDTCSA-N
XLogP2.84
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid with MolForge

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Related Compounds

1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpiperidine-4-carboxylic acid
CID 84809403
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 4-O-ethyl 3-[(1S)-2-methylcyclopropyl]piperidine-1,4-dicarboxylate
CID 144700657
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
(3R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 143112271
(3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 34180169
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(propylamino)piperidine-1,3-dicarboxylate
CID 129493378
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate
CID 129493476
1-O-tert-butyl 3-O-ethyl 4-(diethoxyphosphoryloxymethyl)piperidine-1,3-dicarboxylate
CID 122451773
tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;hydrochloride
CID 127264231

Frequently Asked Questions

What is the IUPAC name of (E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid?
The IUPAC name of (E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid (CID 11845767) is (E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid.
What is the SMILES notation for (E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid?
The canonical SMILES for (E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid is CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1CC/C=C/C(=O)O.
What is the InChIKey of (E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid?
The InChIKey is BFTDDNTXYCXVTF-QPJKDDTCSA-N. The full InChI is InChI=1S/C18H29NO6/c1-5-24-16(22)14-10-11-19(17(23)25-18(2,3)4)12-13(14)8-6-7-9-15(20)21/h7,9,13-14H,5-6,8,10-12H2,1-4H3,(H,20,21)/b9-7+/t13-,14+/m1/s1.
What are the key properties of (E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid?
(E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid has a molecular weight of 355.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(3S,4S)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pent-2-enoic acid is sourced from PubChem (CID 11845767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).