methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate

C13H22N2O3 — CID 11940465

IUPACmethyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate
SMILESCOC(=O)NC(=O)CN1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C13H22N2O3/c1-18-13(17)14-12(16)9-15-7-6-10-4-2-3-5-11(10)8-15/h10-11H,2-9H2,1H3,(H,14,16,17)/t10-,11-/m1/s1
InChIKeyPJYPGPQXBWPTJQ-GHMZBOCLSA-N
MW254.33 g/mol
LogP1.38
Rot. Bonds2

About methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate

methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate (PubChem CID 11940465) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate
PubChem CID11940465
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate
SMILESCOC(=O)NC(=O)CN1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C13H22N2O3/c1-18-13(17)14-12(16)9-15-7-6-10-4-2-3-5-11(10)8-15/h10-11H,2-9H2,1H3,(H,14,16,17)/t10-,11-/m1/s1
InChIKeyPJYPGPQXBWPTJQ-GHMZBOCLSA-N
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate?
The IUPAC name of methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate (CID 11940465) is methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate.
What is the SMILES notation for methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate?
The canonical SMILES for methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate is COC(=O)NC(=O)CN1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate?
The InChIKey is PJYPGPQXBWPTJQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-18-13(17)14-12(16)9-15-7-6-10-4-2-3-5-11(10)8-15/h10-11H,2-9H2,1H3,(H,14,16,17)/t10-,11-/m1/s1.
What are the key properties of methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate?
methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate has a molecular weight of 254.33 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate is sourced from PubChem (CID 11940465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).