tert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate

C29H39NO6 — CID 158591318

IUPACtert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1oc2ccc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)OC(C)(C)C)cc2c1C
InChIInChI=1S/C29H39NO6/c1-6-34-27(32)26-18(2)22-16-19(12-13-24(22)35-26)17-23(31)25-21(20-10-8-7-9-11-20)14-15-30(25)28(33)36-29(3,4)5/h12-13,16,20-21,25H,6-11,14-15,17H2,1-5H3/t21-,25-/m0/s1
InChIKeyHUMBCFFWHUEGSY-OFVILXPXSA-N
MW497.63 g/mol
LogP6.24
Rot. Bonds6

About tert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate (PubChem CID 158591318) has the molecular formula C29H39NO6 and a molecular weight of 497.63 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate
PubChem CID158591318
Molecular FormulaC29H39NO6
Molecular Weight497.63 g/mol
Exact Mass497.28
IUPAC Nametert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1oc2ccc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)OC(C)(C)C)cc2c1C
InChIInChI=1S/C29H39NO6/c1-6-34-27(32)26-18(2)22-16-19(12-13-24(22)35-26)17-23(31)25-21(20-10-8-7-9-11-20)14-15-30(25)28(33)36-29(3,4)5/h12-13,16,20-21,25H,6-11,14-15,17H2,1-5H3/t21-,25-/m0/s1
InChIKeyHUMBCFFWHUEGSY-OFVILXPXSA-N
XLogP6.24
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118100882
tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]pyrrolidine-1-carboxylate
CID 158944495
tert-butyl (2S,3S)-3-cyclohexyl-2-[2-[2-(methoxycarbonylamino)-1,3-benzothiazol-6-yl]acetyl]pyrrolidine-1-carboxylate
CID 159825054
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 11748041
(2R,3R)-3-cyclobutyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86337811
tert-butyl (2S,3S)-2-[(2-ethoxycarbonyl-1-benzofuran-5-yl)carbamoyl]-3-phenylmethoxypyrrolidine-1-carboxylate
CID 140681314
tert-butyl 4-(3,5-dimethyl-1-benzofuran-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752677
ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 120874822
ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875011
ethyl 5-[2-[(2R,3R)-1-[4-[(2S)-1-fluoropropan-2-yl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylate
CID 158403889
5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid
CID 159449622
ethyl 5-formyl-3-methyl-1-benzofuran-2-carboxylate;N-methylcyclobutanamine
CID 145274258

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate (CID 158591318) is tert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate is CCOC(=O)c1oc2ccc(CC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)OC(C)(C)C)cc2c1C.
What is the InChIKey of tert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate?
The InChIKey is HUMBCFFWHUEGSY-OFVILXPXSA-N. The full InChI is InChI=1S/C29H39NO6/c1-6-34-27(32)26-18(2)22-16-19(12-13-24(22)35-26)17-23(31)25-21(20-10-8-7-9-11-20)14-15-30(25)28(33)36-29(3,4)5/h12-13,16,20-21,25H,6-11,14-15,17H2,1-5H3/t21-,25-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate has a molecular weight of 497.63 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-cyclohexyl-2-[2-(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158591318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).