tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate

C21H29N3O4 — CID 156834429

IUPACtert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate
SMILESCC(=O)N(OCc1ccccc1)C1CC[C@@H](C#N)N(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29N3O4/c1-16(25)24(27-15-17-8-6-5-7-9-17)19-11-10-18(12-22)23(13-19)14-20(26)28-21(2,3)4/h5-9,18-19H,10-11,13-15H2,1-4H3/t18-,19?/m0/s1
InChIKeyZVGRIQVWQACUPA-OYKVQYDMSA-N
MW387.48 g/mol
LogP2.66
Rot. Bonds6

About tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate

tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate (PubChem CID 156834429) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate
PubChem CID156834429
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate
SMILESCC(=O)N(OCc1ccccc1)C1CC[C@@H](C#N)N(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29N3O4/c1-16(25)24(27-15-17-8-6-5-7-9-17)19-11-10-18(12-22)23(13-19)14-20(26)28-21(2,3)4/h5-9,18-19H,10-11,13-15H2,1-4H3/t18-,19?/m0/s1
InChIKeyZVGRIQVWQACUPA-OYKVQYDMSA-N
XLogP2.66
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate (CID 156834429) is tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate is CC(=O)N(OCc1ccccc1)C1CC[C@@H](C#N)N(CC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate?
The InChIKey is ZVGRIQVWQACUPA-OYKVQYDMSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-16(25)24(27-15-17-8-6-5-7-9-17)19-11-10-18(12-22)23(13-19)14-20(26)28-21(2,3)4/h5-9,18-19H,10-11,13-15H2,1-4H3/t18-,19?/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate?
tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate has a molecular weight of 387.48 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-5-[acetyl(phenylmethoxy)amino]-2-cyanopiperidin-1-yl]acetate is sourced from PubChem (CID 156834429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).