(4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C17H28F2N2O4 — CID 142152132

IUPAC(4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCC(C(=O)O)N(C[C@H]1CC[C@H]2CNC(C(=O)O)C[C@H]2C1)CC(C)(F)F
InChIInChI=1S/C17H28F2N2O4/c1-10(15(22)23)21(9-17(2,18)19)8-11-3-4-12-7-20-14(16(24)25)6-13(12)5-11/h10-14,20H,3-9H2,1-2H3,(H,22,23)(H,24,25)/t10?,11-,12-,13+,14?/m0/s1
InChIKeyOCEURYZBZDSRRG-VWGAPNJBSA-N
MW362.42 g/mol
LogP1.90
Rot. Bonds7

About (4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

(4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 142152132) has the molecular formula C17H28F2N2O4 and a molecular weight of 362.42 g/mol. Its IUPAC name is (4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID142152132
Molecular FormulaC17H28F2N2O4
Molecular Weight362.42 g/mol
Exact Mass362.20
IUPAC Name(4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESCC(C(=O)O)N(C[C@H]1CC[C@H]2CNC(C(=O)O)C[C@H]2C1)CC(C)(F)F
InChIInChI=1S/C17H28F2N2O4/c1-10(15(22)23)21(9-17(2,18)19)8-11-3-4-12-7-20-14(16(24)25)6-13(12)5-11/h10-14,20H,3-9H2,1-2H3,(H,22,23)(H,24,25)/t10?,11-,12-,13+,14?/m0/s1
InChIKeyOCEURYZBZDSRRG-VWGAPNJBSA-N
XLogP1.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 142152132) is (4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is CC(C(=O)O)N(C[C@H]1CC[C@H]2CNC(C(=O)O)C[C@H]2C1)CC(C)(F)F.
What is the InChIKey of (4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is OCEURYZBZDSRRG-VWGAPNJBSA-N. The full InChI is InChI=1S/C17H28F2N2O4/c1-10(15(22)23)21(9-17(2,18)19)8-11-3-4-12-7-20-14(16(24)25)6-13(12)5-11/h10-14,20H,3-9H2,1-2H3,(H,22,23)(H,24,25)/t10?,11-,12-,13+,14?/m0/s1.
What are the key properties of (4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 362.42 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-6-[[1-carboxyethyl(2,2-difluoropropyl)amino]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 142152132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).