(1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine

C34H48NO3P — CID 98095891

IUPAC(1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OP(=O)(O[C@@H]1C[C@@H]3CC[C@]1(C)C3(C)C)[C@H](NCc1ccccc1)c1ccccc1)C2
InChIInChI=1S/C34H48NO3P/c1-31(2)26-17-19-33(31,5)28(21-26)37-39(36,38-29-22-27-18-20-34(29,6)32(27,3)4)30(25-15-11-8-12-16-25)35-23-24-13-9-7-10-14-24/h7-16,26-30,35H,17-23H2,1-6H3/t26-,27-,28+,29+,30-,33-,34-/m0/s1
InChIKeyBATYDYQRHLJKAS-ZSNGCLOSSA-N
MW549.74 g/mol
LogP9.13
Rot. Bonds9

About (1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine

(1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine (PubChem CID 98095891) has the molecular formula C34H48NO3P and a molecular weight of 549.74 g/mol. Its IUPAC name is (1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine.

Molecular Properties

Compound Name(1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine
PubChem CID98095891
Molecular FormulaC34H48NO3P
Molecular Weight549.74 g/mol
Exact Mass549.34
IUPAC Name(1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OP(=O)(O[C@@H]1C[C@@H]3CC[C@]1(C)C3(C)C)[C@H](NCc1ccccc1)c1ccccc1)C2
InChIInChI=1S/C34H48NO3P/c1-31(2)26-17-19-33(31,5)28(21-26)37-39(36,38-29-22-27-18-20-34(29,6)32(27,3)4)30(25-15-11-8-12-16-25)35-23-24-13-9-7-10-14-24/h7-16,26-30,35H,17-23H2,1-6H3/t26-,27-,28+,29+,30-,33-,34-/m0/s1
InChIKeyBATYDYQRHLJKAS-ZSNGCLOSSA-N
XLogP9.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine?
The IUPAC name of (1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine (CID 98095891) is (1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine.
What is the SMILES notation for (1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine?
The canonical SMILES for (1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine is CC1(C)[C@H]2CC[C@@]1(C)[C@H](OP(=O)(O[C@@H]1C[C@@H]3CC[C@]1(C)C3(C)C)[C@H](NCc1ccccc1)c1ccccc1)C2.
What is the InChIKey of (1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine?
The InChIKey is BATYDYQRHLJKAS-ZSNGCLOSSA-N. The full InChI is InChI=1S/C34H48NO3P/c1-31(2)26-17-19-33(31,5)28(21-26)37-39(36,38-29-22-27-18-20-34(29,6)32(27,3)4)30(25-15-11-8-12-16-25)35-23-24-13-9-7-10-14-24/h7-16,26-30,35H,17-23H2,1-6H3/t26-,27-,28+,29+,30-,33-,34-/m0/s1.
What are the key properties of (1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine?
(1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine has a molecular weight of 549.74 g/mol, XLogP of 9.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-1-[bis[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphoryl]-1-phenylmethanamine is sourced from PubChem (CID 98095891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).