tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C19H26N2O5 — CID 110426719

IUPACtert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N2O5/c1-5-25-17(23)13-8-10-14(11-9-13)20-16(22)15-7-6-12-21(15)18(24)26-19(2,3)4/h8-11,15H,5-7,12H2,1-4H3,(H,20,22)
InChIKeyPJQRNHQASUSIOS-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.20
Rot. Bonds4

About tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 110426719) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID110426719
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Nametert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N2O5/c1-5-25-17(23)13-8-10-14(11-9-13)20-16(22)15-7-6-12-21(15)18(24)26-19(2,3)4/h8-11,15H,5-7,12H2,1-4H3,(H,20,22)
InChIKeyPJQRNHQASUSIOS-UHFFFAOYSA-N
XLogP3.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 8023967
tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 52513628
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
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 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 155819065
tert-butyl 2-[2-(4-ethoxycarbonylphenyl)-1-fluoroethenyl]pyrrolidine-1-carboxylate
CID 146165538
tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 39683346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 110426719) is tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is CCOC(=O)c1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PJQRNHQASUSIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-5-25-17(23)13-8-10-14(11-9-13)20-16(22)15-7-6-12-21(15)18(24)26-19(2,3)4/h8-11,15H,5-7,12H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 110426719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).