N-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid

C19H36N2O3 — CID 143073909

IUPACN-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid
SMILESCC(C)(C)NC=O.C[C@@H]1CC2CCCCC2CN1CCCC(=O)O
InChIInChI=1S/C14H25NO2.C5H11NO/c1-11-9-12-5-2-3-6-13(12)10-15(11)8-4-7-14(16)17;1-5(2,3)6-4-7/h11-13H,2-10H2,1H3,(H,16,17);4H,1-3H3,(H,6,7)/t11-,12?,13?;/m1./s1
InChIKeyPKWVMSZISWHPOK-PATAVHRISA-N
MW340.51 g/mol
LogP3.28
Rot. Bonds5

About N-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid

N-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid (PubChem CID 143073909) has the molecular formula C19H36N2O3 and a molecular weight of 340.51 g/mol. Its IUPAC name is N-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid.

Molecular Properties

Compound NameN-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid
PubChem CID143073909
Molecular FormulaC19H36N2O3
Molecular Weight340.51 g/mol
Exact Mass340.27
IUPAC NameN-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid
SMILESCC(C)(C)NC=O.C[C@@H]1CC2CCCCC2CN1CCCC(=O)O
InChIInChI=1S/C14H25NO2.C5H11NO/c1-11-9-12-5-2-3-6-13(12)10-15(11)8-4-7-14(16)17;1-5(2,3)6-4-7/h11-13H,2-10H2,1H3,(H,16,17);4H,1-3H3,(H,6,7)/t11-,12?,13?;/m1./s1
InChIKeyPKWVMSZISWHPOK-PATAVHRISA-N
XLogP3.28
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid?
The IUPAC name of N-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid (CID 143073909) is N-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid.
What is the SMILES notation for N-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid?
The canonical SMILES for N-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid is CC(C)(C)NC=O.C[C@@H]1CC2CCCCC2CN1CCCC(=O)O.
What is the InChIKey of N-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid?
The InChIKey is PKWVMSZISWHPOK-PATAVHRISA-N. The full InChI is InChI=1S/C14H25NO2.C5H11NO/c1-11-9-12-5-2-3-6-13(12)10-15(11)8-4-7-14(16)17;1-5(2,3)6-4-7/h11-13H,2-10H2,1H3,(H,16,17);4H,1-3H3,(H,6,7)/t11-,12?,13?;/m1./s1.
What are the key properties of N-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid?
N-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid has a molecular weight of 340.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylformamide;4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]butanoic acid is sourced from PubChem (CID 143073909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).