tert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C18H24N2O5 — CID 110677885

IUPACtert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)20-11-7-10-14(20)15(21)19-13-9-6-5-8-12(13)16(22)24-4/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,19,21)/t14-/m0/s1
InChIKeyFJGMBDLBLJMTIY-AWEZNQCLSA-N
MW348.40 g/mol
LogP2.81
Rot. Bonds3

About tert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 110677885) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID110677885
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nametert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)20-11-7-10-14(20)15(21)19-13-9-6-5-8-12(13)16(22)24-4/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,19,21)/t14-/m0/s1
InChIKeyFJGMBDLBLJMTIY-AWEZNQCLSA-N
XLogP2.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 110677885) is tert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is COC(=O)c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is FJGMBDLBLJMTIY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)20-11-7-10-14(20)15(21)19-13-9-6-5-8-12(13)16(22)24-4/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,19,21)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 110677885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).