tert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C27H32N2O3 — CID 143190880

IUPACtert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCc1cc(C)ccc1C#Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H32N2O3/c1-6-21-18-19(2)9-13-22(21)14-10-20-11-15-23(16-12-20)28-25(30)24-8-7-17-29(24)26(31)32-27(3,4)5/h9,11-13,15-16,18,24H,6-8,17H2,1-5H3,(H,28,30)/t24-/m1/s1
InChIKeyRSDUGJCXVSXSNN-XMMPIXPASA-N
MW432.56 g/mol
LogP5.30
Rot. Bonds3

About tert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 143190880) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID143190880
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Nametert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCc1cc(C)ccc1C#Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H32N2O3/c1-6-21-18-19(2)9-13-22(21)14-10-20-11-15-23(16-12-20)28-25(30)24-8-7-17-29(24)26(31)32-27(3,4)5/h9,11-13,15-16,18,24H,6-8,17H2,1-5H3,(H,28,30)/t24-/m1/s1
InChIKeyRSDUGJCXVSXSNN-XMMPIXPASA-N
XLogP5.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 143190861
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tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110426719
tert-butyl (2S)-2-[[5-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59266651
tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 143190880) is tert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CCc1cc(C)ccc1C#Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is RSDUGJCXVSXSNN-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32N2O3/c1-6-21-18-19(2)9-13-22(21)14-10-20-11-15-23(16-12-20)28-25(30)24-8-7-17-29(24)26(31)32-27(3,4)5/h9,11-13,15-16,18,24H,6-8,17H2,1-5H3,(H,28,30)/t24-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-[2-(2-ethyl-4-methylphenyl)ethynyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143190880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).