(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine

C25H28Cl2NOP — CID 50930527

IUPAC(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine
SMILESC[C@@H](NP(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H28Cl2NOP/c1-18(23-15-19-12-13-22(23)14-19)28-30(29,16-24(26)20-8-4-2-5-9-20)17-25(27)21-10-6-3-7-11-21/h2-11,16-19,22-23H,12-15H2,1H3,(H,28,29)/b24-16-,25-17-/t18-,19-,22+,23-/m1/s1
InChIKeyGZELMMQFHZYUJO-OBBIBTBCSA-N
MW460.39 g/mol
LogP8.15
Rot. Bonds7

About (1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine

(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine (PubChem CID 50930527) has the molecular formula C25H28Cl2NOP and a molecular weight of 460.39 g/mol. Its IUPAC name is (1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine.

Molecular Properties

Compound Name(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine
PubChem CID50930527
Molecular FormulaC25H28Cl2NOP
Molecular Weight460.39 g/mol
Exact Mass459.13
IUPAC Name(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine
SMILESC[C@@H](NP(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C25H28Cl2NOP/c1-18(23-15-19-12-13-22(23)14-19)28-30(29,16-24(26)20-8-4-2-5-9-20)17-25(27)21-10-6-3-7-11-21/h2-11,16-19,22-23H,12-15H2,1H3,(H,28,29)/b24-16-,25-17-/t18-,19-,22+,23-/m1/s1
InChIKeyGZELMMQFHZYUJO-OBBIBTBCSA-N
XLogP8.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-benzamido-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 46561078
phenyl N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
CID 98080564
1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylurea
CID 98258446
(E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide
CID 98510446
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxyacetamide
CID 2932687
(2R)-2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-N,N-dimethyl-2-phenylacetamide
CID 98690157
(1R)-N-benzyl-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 129428816
N-benzyl-1-(2-bicyclo[2.2.1]heptanyl)ethanamine
CID 43178334
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide
CID 98205461
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,3-diphenylpropanamide
CID 4526880

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine?
The IUPAC name of (1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine (CID 50930527) is (1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine.
What is the SMILES notation for (1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine?
The canonical SMILES for (1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine is C[C@@H](NP(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1)[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine?
The InChIKey is GZELMMQFHZYUJO-OBBIBTBCSA-N. The full InChI is InChI=1S/C25H28Cl2NOP/c1-18(23-15-19-12-13-22(23)14-19)28-30(29,16-24(26)20-8-4-2-5-9-20)17-25(27)21-10-6-3-7-11-21/h2-11,16-19,22-23H,12-15H2,1H3,(H,28,29)/b24-16-,25-17-/t18-,19-,22+,23-/m1/s1.
What are the key properties of (1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine?
(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine has a molecular weight of 460.39 g/mol, XLogP of 8.15, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-bis[(Z)-2-chloro-2-phenylethenyl]phosphorylethanamine is sourced from PubChem (CID 50930527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).