tert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate

C24H32NO2P — CID 135000059

IUPACtert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate
SMILESCc1ccccc1P(C[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1C
InChIInChI=1S/C24H32NO2P/c1-18-11-6-8-14-21(18)28(22-15-9-7-12-19(22)2)17-20-13-10-16-25(20)23(26)27-24(3,4)5/h6-9,11-12,14-15,20H,10,13,16-17H2,1-5H3/t20-/m0/s1
InChIKeyICFDBACPSAXBRA-FQEVSTJZSA-N
MW397.50 g/mol
LogP5.14
Rot. Bonds4

About tert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 135000059) has the molecular formula C24H32NO2P and a molecular weight of 397.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate
PubChem CID135000059
Molecular FormulaC24H32NO2P
Molecular Weight397.50 g/mol
Exact Mass397.22
IUPAC Nametert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate
SMILESCc1ccccc1P(C[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1C
InChIInChI=1S/C24H32NO2P/c1-18-11-6-8-14-21(18)28(22-15-9-7-12-19(22)2)17-20-13-10-16-25(20)23(26)27-24(3,4)5/h6-9,11-12,14-15,20H,10,13,16-17H2,1-5H3/t20-/m0/s1
InChIKeyICFDBACPSAXBRA-FQEVSTJZSA-N
XLogP5.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.14
H-Bond Donors ≤ 50
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 tert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate (CID 135000059) is tert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate is Cc1ccccc1P(C[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1C.
What is the InChIKey of tert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is ICFDBACPSAXBRA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32NO2P/c1-18-11-6-8-14-21(18)28(22-15-9-7-12-19(22)2)17-20-13-10-16-25(20)23(26)27-24(3,4)5/h6-9,11-12,14-15,20H,10,13,16-17H2,1-5H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[bis(2-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135000059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).