tert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane

C20H35NO3 — CID 142125071

IUPACtert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane
SMILESCC.C[C@H]1C=CC(OC[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)=CC1
InChIInChI=1S/C18H29NO3.C2H6/c1-14-7-9-16(10-8-14)21-13-15-6-5-11-19(12-15)17(20)22-18(2,3)4;1-2/h7,9-10,14-15H,5-6,8,11-13H2,1-4H3;1-2H3/t14-,15+;/m0./s1
InChIKeyNUVZASCQBGAGQW-LDXVYITESA-N
MW337.50 g/mol
LogP5.16
Rot. Bonds3

About tert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane

tert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane (PubChem CID 142125071) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane
PubChem CID142125071
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Nametert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane
SMILESCC.C[C@H]1C=CC(OC[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)=CC1
InChIInChI=1S/C18H29NO3.C2H6/c1-14-7-9-16(10-8-14)21-13-15-6-5-11-19(12-15)17(20)22-18(2,3)4;1-2/h7,9-10,14-15H,5-6,8,11-13H2,1-4H3;1-2H3/t14-,15+;/m0./s1
InChIKeyNUVZASCQBGAGQW-LDXVYITESA-N
XLogP5.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane (CID 142125071) is tert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane is CC.C[C@H]1C=CC(OC[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)=CC1.
What is the InChIKey of tert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane?
The InChIKey is NUVZASCQBGAGQW-LDXVYITESA-N. The full InChI is InChI=1S/C18H29NO3.C2H6/c1-14-7-9-16(10-8-14)21-13-15-6-5-11-19(12-15)17(20)22-18(2,3)4;1-2/h7,9-10,14-15H,5-6,8,11-13H2,1-4H3;1-2H3/t14-,15+;/m0./s1.
What are the key properties of tert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane?
tert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane has a molecular weight of 337.50 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(4R)-4-methylcyclohexa-1,5-dien-1-yl]oxymethyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 142125071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).