N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid

C28H34N2O2 — CID 131885421

IUPACN-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid
SMILESCCNCC.O=C(O)[C@@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23NO2.C4H11N/c26-23(27)22-17-10-18-25(22)24(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-3-5-4-2/h1-9,11-16,22H,10,17-18H2,(H,26,27);5H,3-4H2,1-2H3/t22-;/m0./s1
InChIKeySDFLSCHGGSMMBS-FTBISJDPSA-N
MW430.59 g/mol
LogP5.14
Rot. Bonds7

About N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid

N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid (PubChem CID 131885421) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound NameN-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid
PubChem CID131885421
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC NameN-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid
SMILESCCNCC.O=C(O)[C@@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23NO2.C4H11N/c26-23(27)22-17-10-18-25(22)24(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-3-5-4-2/h1-9,11-16,22H,10,17-18H2,(H,26,27);5H,3-4H2,1-2H3/t22-;/m0./s1
InChIKeySDFLSCHGGSMMBS-FTBISJDPSA-N
XLogP5.14
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 1-tritylazetidine-2-carboxylate
CID 22328406
(2S,4S)-4-hydroxy-1-tritylpyrrolidine-2-carboxylic acid
CID 15927496
(2S)-1-tritylpyrrolidine-2,4-dicarboxylic acid
CID 69364853
(2S)-4-oxo-1-tritylpyrrolidine-2-carboxylic acid
CID 69352190
2-[(1-tritylaziridine-2-carbonyl)amino]acetic acid
CID 142700797
2-(2-methylpyrrolidin-1-yl)-2-phenylbutanoic acid
CID 114989653
1-(3-methyl-3-phenylbutanoyl)piperidine-2-carboxylic acid
CID 119176322
(1S)-2-trimethylsilyl-1-[(2R)-1-tritylpyrrolidin-2-yl]ethanol
CID 176747566
1-[(2-ethylphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64695971
methyl (2S)-4-hydroxy-1-tritylpyrrolidine-2-carboxylate
CID 150507441
1-(1-tritylpiperidin-4-yl)propan-2-one
CID 20685215
1-(benzenesulfonyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide
CID 119509273

Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid?
The IUPAC name of N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid (CID 131885421) is N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid?
The canonical SMILES for N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid is CCNCC.O=C(O)[C@@H]1CCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid?
The InChIKey is SDFLSCHGGSMMBS-FTBISJDPSA-N. The full InChI is InChI=1S/C24H23NO2.C4H11N/c26-23(27)22-17-10-18-25(22)24(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-3-5-4-2/h1-9,11-16,22H,10,17-18H2,(H,26,27);5H,3-4H2,1-2H3/t22-;/m0./s1.
What are the key properties of N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid?
N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid has a molecular weight of 430.59 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylethanamine;(2S)-1-tritylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 131885421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).