tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate

C29H37NO6 — CID 164586396

IUPACtert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate
SMILESC=CCCOc1ccc2c(C(=O)OC)ccc([C@@H]3C[C@@H](OCC=C)CCN3C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C29H37NO6/c1-7-9-17-35-20-10-11-22-24(27(31)33-6)13-12-23(25(22)18-20)26-19-21(34-16-8-2)14-15-30(26)28(32)36-29(3,4)5/h7-8,10-13,18,21,26H,1-2,9,14-17,19H2,3-6H3/t21-,26-/m0/s1
InChIKeyJNGPILKFZAGKLU-LVXARBLLSA-N
MW495.62 g/mol
LogP6.22
Rot. Bonds9

About tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate

tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate (PubChem CID 164586396) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate
PubChem CID164586396
Molecular FormulaC29H37NO6
Molecular Weight495.62 g/mol
Exact Mass495.26
IUPAC Nametert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate
SMILESC=CCCOc1ccc2c(C(=O)OC)ccc([C@@H]3C[C@@H](OCC=C)CCN3C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C29H37NO6/c1-7-9-17-35-20-10-11-22-24(27(31)33-6)13-12-23(25(22)18-20)26-19-21(34-16-8-2)14-15-30(26)28(32)36-29(3,4)5/h7-8,10-13,18,21,26H,1-2,9,14-17,19H2,3-6H3/t21-,26-/m0/s1
InChIKeyJNGPILKFZAGKLU-LVXARBLLSA-N
XLogP6.22
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-(4-methoxycarbonyl-7-pent-4-enoxynaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylic acid
CID 175472070
tert-butyl 2-(2-chloro-3-methoxy-4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 69334627
tert-butyl (2R)-2-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483
4-ethoxy-2-[4-methoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]piperidine-1-carboxylic acid
CID 175472064
tert-butyl (2S,4S)-2-(4-bromo-7-hydroxynaphthalen-1-yl)-4-hydroxypiperidine-1-carboxylate
CID 164586232
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]quinoline-4-carboxylate
CID 176864084
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
tert-butyl (2R)-2-prop-2-enoxypyrrolidine-1-carboxylate
CID 59825158
tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate
CID 90295644
methyl 4-[(2S,4S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-2-carboxylate
CID 164602078
tert-butyl 2-[(2-chloro-6-methoxycarbonylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 139939729

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate (CID 164586396) is tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate is C=CCCOc1ccc2c(C(=O)OC)ccc([C@@H]3C[C@@H](OCC=C)CCN3C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate?
The InChIKey is JNGPILKFZAGKLU-LVXARBLLSA-N. The full InChI is InChI=1S/C29H37NO6/c1-7-9-17-35-20-10-11-22-24(27(31)33-6)13-12-23(25(22)18-20)26-19-21(34-16-8-2)14-15-30(26)28(32)36-29(3,4)5/h7-8,10-13,18,21,26H,1-2,9,14-17,19H2,3-6H3/t21-,26-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate?
tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(7-but-3-enoxy-4-methoxycarbonylnaphthalen-1-yl)-4-prop-2-enoxypiperidine-1-carboxylate is sourced from PubChem (CID 164586396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).