tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate

C19H27NO3 — CID 66677848

IUPACtert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)C1CN(C(=O)OC(C)(C)C)CC1C(=O)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-13(2)15-11-20(18(22)23-19(3,4)5)12-16(15)17(21)14-9-7-6-8-10-14/h6-10,13,15-16H,11-12H2,1-5H3
InChIKeyMSVCDYWQSNKYPU-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate

tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 66677848) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate
PubChem CID66677848
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nametert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)C1CN(C(=O)OC(C)(C)C)CC1C(=O)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-13(2)15-11-20(18(22)23-19(3,4)5)12-16(15)17(21)14-9-7-6-8-10-14/h6-10,13,15-16H,11-12H2,1-5H3
InChIKeyMSVCDYWQSNKYPU-UHFFFAOYSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[methoxy(methyl)carbamoyl]-4-propan-2-ylpyrrolidine-1-carboxylate
CID 87103326
4-[1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 123743890
tert-butyl (3R,4S)-3-(difluoromethyl)-4-phenylpyrrolidine-1-carboxylate
CID 176768614
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
tert-butyl (3S,4R)-4-hydroxy-3-propan-2-ylpiperidine-1-carboxylate
CID 155905155
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099790
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
(3R,4R)-4-(2-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51418510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate (CID 66677848) is tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate is CC(C)C1CN(C(=O)OC(C)(C)C)CC1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate?
The InChIKey is MSVCDYWQSNKYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13(2)15-11-20(18(22)23-19(3,4)5)12-16(15)17(21)14-9-7-6-8-10-14/h6-10,13,15-16H,11-12H2,1-5H3.
What are the key properties of tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate?
tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzoyl-4-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 66677848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).