ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate

C27H37N3O5 — CID 143014465

IUPACethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
SMILESCC.COC(=O)NCc1ccc2c(c1)CC(C(=O)N(C)C(CN1CC[C@H](O)C1)c1ccccc1)O2
InChIInChI=1S/C25H31N3O5.C2H6/c1-27(21(18-6-4-3-5-7-18)16-28-11-10-20(29)15-28)24(30)23-13-19-12-17(8-9-22(19)33-23)14-26-25(31)32-2;1-2/h3-9,12,20-21,23,29H,10-11,13-16H2,1-2H3,(H,26,31);1-2H3/t20-,21?,23?;/m0./s1
InChIKeyZFKARLAKGYJJSJ-TUKXYOOQSA-N
MW483.61 g/mol
LogP3.14
Rot. Bonds7

About ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate

ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate (PubChem CID 143014465) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate.

Molecular Properties

Compound Nameethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
PubChem CID143014465
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Nameethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
SMILESCC.COC(=O)NCc1ccc2c(c1)CC(C(=O)N(C)C(CN1CC[C@H](O)C1)c1ccccc1)O2
InChIInChI=1S/C25H31N3O5.C2H6/c1-27(21(18-6-4-3-5-7-18)16-28-11-10-20(29)15-28)24(30)23-13-19-12-17(8-9-22(19)33-23)14-26-25(31)32-2;1-2/h3-9,12,20-21,23,29H,10-11,13-16H2,1-2H3,(H,26,31);1-2H3/t20-,21?,23?;/m0./s1
InChIKeyZFKARLAKGYJJSJ-TUKXYOOQSA-N
XLogP3.14
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 22177137
(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 23567132
N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 143014417
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N,1-dimethyl-2,3-dihydroindole-2-carboxamide
CID 22177087
6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 143014502
2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-N-[(1S)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
CID 159694946
2-[[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 143014393
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 11304930
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 22177100
azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 19746392
6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 143014493
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159

Frequently Asked Questions

What is the IUPAC name of ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate?
The IUPAC name of ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate (CID 143014465) is ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate.
What is the SMILES notation for ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate?
The canonical SMILES for ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate is CC.COC(=O)NCc1ccc2c(c1)CC(C(=O)N(C)C(CN1CC[C@H](O)C1)c1ccccc1)O2.
What is the InChIKey of ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate?
The InChIKey is ZFKARLAKGYJJSJ-TUKXYOOQSA-N. The full InChI is InChI=1S/C25H31N3O5.C2H6/c1-27(21(18-6-4-3-5-7-18)16-28-11-10-20(29)15-28)24(30)23-13-19-12-17(8-9-22(19)33-23)14-26-25(31)32-2;1-2/h3-9,12,20-21,23,29H,10-11,13-16H2,1-2H3,(H,26,31);1-2H3/t20-,21?,23?;/m0./s1.
What are the key properties of ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate?
ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate has a molecular weight of 483.61 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate is sourced from PubChem (CID 143014465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).