(2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine

C29H33N2OP — CID 23649472

IUPAC(2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine
SMILESCC(C)[C@@H](CN1CCCC1)NP(=O)(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C29H33N2OP/c1-22(2)27(21-31-19-7-8-20-31)30-33(32,28-17-9-13-23-11-3-5-15-25(23)28)29-18-10-14-24-12-4-6-16-26(24)29/h3-6,9-18,22,27H,7-8,19-21H2,1-2H3,(H,30,32)/t27-/m1/s1
InChIKeyVDVAUOVPXBTXRR-HHHXNRCGSA-N
MW456.57 g/mol
LogP5.93
Rot. Bonds7

About (2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine

(2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine (PubChem CID 23649472) has the molecular formula C29H33N2OP and a molecular weight of 456.57 g/mol. Its IUPAC name is (2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine
PubChem CID23649472
Molecular FormulaC29H33N2OP
Molecular Weight456.57 g/mol
Exact Mass456.23
IUPAC Name(2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine
SMILESCC(C)[C@@H](CN1CCCC1)NP(=O)(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C29H33N2OP/c1-22(2)27(21-31-19-7-8-20-31)30-33(32,28-17-9-13-23-11-3-5-15-25(23)28)29-18-10-14-24-12-4-6-16-26(24)29/h3-6,9-18,22,27H,7-8,19-21H2,1-2H3,(H,30,32)/t27-/m1/s1
InChIKeyVDVAUOVPXBTXRR-HHHXNRCGSA-N
XLogP5.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine?
The IUPAC name of (2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine (CID 23649472) is (2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine.
What is the SMILES notation for (2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine?
The canonical SMILES for (2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine is CC(C)[C@@H](CN1CCCC1)NP(=O)(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of (2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine?
The InChIKey is VDVAUOVPXBTXRR-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33N2OP/c1-22(2)27(21-31-19-7-8-20-31)30-33(32,28-17-9-13-23-11-3-5-15-25(23)28)29-18-10-14-24-12-4-6-16-26(24)29/h3-6,9-18,22,27H,7-8,19-21H2,1-2H3,(H,30,32)/t27-/m1/s1.
What are the key properties of (2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine?
(2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine has a molecular weight of 456.57 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-dinaphthalen-1-ylphosphoryl-3-methyl-1-pyrrolidin-1-ylbutan-2-amine is sourced from PubChem (CID 23649472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).