cyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen

C14H26N2O2 — CID 143895446

IUPACcyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen
SMILESC[C@H]1CCNCC1NC(=O)OCC1=CCCC=C1.[H][H].[H][H]
InChIInChI=1S/C14H22N2O2.2H2/c1-11-7-8-15-9-13(11)16-14(17)18-10-12-5-3-2-4-6-12;;/h3,5-6,11,13,15H,2,4,7-10H2,1H3,(H,16,17);2*1H/t11-,13?;;/m0../s1
InChIKeyGCLWOHIWUWXSOU-VDWHCVNUSA-N
MW254.37 g/mol
LogP2.48
Rot. Bonds3

About cyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen

cyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen (PubChem CID 143895446) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen
PubChem CID143895446
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen
SMILESC[C@H]1CCNCC1NC(=O)OCC1=CCCC=C1.[H][H].[H][H]
InChIInChI=1S/C14H22N2O2.2H2/c1-11-7-8-15-9-13(11)16-14(17)18-10-12-5-3-2-4-6-12;;/h3,5-6,11,13,15H,2,4,7-10H2,1H3,(H,16,17);2*1H/t11-,13?;;/m0../s1
InChIKeyGCLWOHIWUWXSOU-VDWHCVNUSA-N
XLogP2.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen (CID 143895446) is cyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen is C[C@H]1CCNCC1NC(=O)OCC1=CCCC=C1.[H][H].[H][H].
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen?
The InChIKey is GCLWOHIWUWXSOU-VDWHCVNUSA-N. The full InChI is InChI=1S/C14H22N2O2.2H2/c1-11-7-8-15-9-13(11)16-14(17)18-10-12-5-3-2-4-6-12;;/h3,5-6,11,13,15H,2,4,7-10H2,1H3,(H,16,17);2*1H/t11-,13?;;/m0../s1.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen?
cyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen has a molecular weight of 254.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl N-[(4S)-4-methylpiperidin-3-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 143895446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).