tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate

C18H24N2O4 — CID 122135823

IUPACtert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)COC2
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-16(21)15-5-4-8-20(15)17(22)19-14-7-6-12-10-23-11-13(12)9-14/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,19,22)/t15-/m0/s1
InChIKeyDYPPXYQFHROHLZ-HNNXBMFYSA-N
MW332.40 g/mol
LogP3.05
Rot. Bonds2

About tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate (PubChem CID 122135823) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate
PubChem CID122135823
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)COC2
InChIInChI=1S/C18H24N2O4/c1-18(2,3)24-16(21)15-5-4-8-20(15)17(22)19-14-7-6-12-10-23-11-13(12)9-14/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,19,22)/t15-/m0/s1
InChIKeyDYPPXYQFHROHLZ-HNNXBMFYSA-N
XLogP3.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1-(phenylcarbamoyl)piperidine-2-carboxylate
CID 173109940
(2S)-1-(2,3-dihydro-1H-inden-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61185659
tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
CID 75382009
tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate
CID 71914636
tert-butyl (2R)-1-[[6-(benzimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrrolidine-2-carboxylate
CID 96528754
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
methyl (2R)-1-[(3-chloro-4-methylphenyl)carbamoyl]piperidine-2-carboxylate
CID 115536142
methyl 1-[(3,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylate
CID 78915612
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 81004290
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate (CID 122135823) is tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)COC2.
What is the InChIKey of tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate?
The InChIKey is DYPPXYQFHROHLZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-18(2,3)24-16(21)15-5-4-8-20(15)17(22)19-14-7-6-12-10-23-11-13(12)9-14/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,19,22)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 122135823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).