tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate

C18H25NO3 — CID 58580939

IUPACtert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCc1cccc(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25NO3/c1-5-13-8-6-9-14(12-13)16(20)15-10-7-11-19(15)17(21)22-18(2,3)4/h6,8-9,12,15H,5,7,10-11H2,1-4H3/t15-/m0/s1
InChIKeyRBWSMAIAMHKSJC-HNNXBMFYSA-N
MW303.40 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 58580939) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID58580939
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCc1cccc(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25NO3/c1-5-13-8-6-9-14(12-13)16(20)15-10-7-11-19(15)17(21)22-18(2,3)4/h6,8-9,12,15H,5,7,10-11H2,1-4H3/t15-/m0/s1
InChIKeyRBWSMAIAMHKSJC-HNNXBMFYSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
tert-butyl (2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 70053161
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 74889513
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 58384782
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95973091

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate (CID 58580939) is tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate is CCc1cccc(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is RBWSMAIAMHKSJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-5-13-8-6-9-14(12-13)16(20)15-10-7-11-19(15)17(21)22-18(2,3)4/h6,8-9,12,15H,5,7,10-11H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58580939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).