tert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate

C21H29NO4 — CID 135010290

IUPACtert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
SMILESCOC(=O)/C=C1/CCN([C@@H](C)c2ccccc2)[C@@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29NO4/c1-15(17-9-7-6-8-10-17)22-12-11-16(14-19(23)25-5)13-18(22)20(24)26-21(2,3)4/h6-10,14-15,18H,11-13H2,1-5H3/b16-14-/t15-,18+/m0/s1
InChIKeyXMPFQRLHKIMCAE-IJVJLQJASA-N
MW359.47 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate

tert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate (PubChem CID 135010290) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
PubChem CID135010290
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nametert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
SMILESCOC(=O)/C=C1/CCN([C@@H](C)c2ccccc2)[C@@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29NO4/c1-15(17-9-7-6-8-10-17)22-12-11-16(14-19(23)25-5)13-18(22)20(24)26-21(2,3)4/h6-10,14-15,18H,11-13H2,1-5H3/b16-14-/t15-,18+/m0/s1
InChIKeyXMPFQRLHKIMCAE-IJVJLQJASA-N
XLogP3.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate (CID 135010290) is tert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate is COC(=O)/C=C1/CCN([C@@H](C)c2ccccc2)[C@@H](C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
The InChIKey is XMPFQRLHKIMCAE-IJVJLQJASA-N. The full InChI is InChI=1S/C21H29NO4/c1-15(17-9-7-6-8-10-17)22-12-11-16(14-19(23)25-5)13-18(22)20(24)26-21(2,3)4/h6-10,14-15,18H,11-13H2,1-5H3/b16-14-/t15-,18+/m0/s1.
What are the key properties of tert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate?
tert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4Z)-4-(2-methoxy-2-oxoethylidene)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate is sourced from PubChem (CID 135010290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).