tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

C22H30N2O4 — CID 163716658

IUPACtert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
SMILESCC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1Cc2ccccc2C1
InChIInChI=1S/C22H30N2O4/c1-14(25)18-10-7-11-24(18)20(26)19(23-21(27)28-22(2,3)4)17-12-15-8-5-6-9-16(15)13-17/h5-6,8-9,17-19H,7,10-13H2,1-4H3,(H,23,27)/t18-,19?/m0/s1
InChIKeyKNYQTRSOYPTPQU-OYKVQYDMSA-N
MW386.49 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (PubChem CID 163716658) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
PubChem CID163716658
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Nametert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
SMILESCC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1Cc2ccccc2C1
InChIInChI=1S/C22H30N2O4/c1-14(25)18-10-7-11-24(18)20(26)19(23-21(27)28-22(2,3)4)17-12-15-8-5-6-9-16(15)13-17/h5-6,8-9,17-19H,7,10-13H2,1-4H3,(H,23,27)/t18-,19?/m0/s1
InChIKeyKNYQTRSOYPTPQU-OYKVQYDMSA-N
XLogP2.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-acetylpyrrolidin-1-yl)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylhex-1-en-2-ylamino)ethanone
CID 143351160
tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58262892
methyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-[(2S)-2-propan-2-ylpyrrolidin-1-yl]ethyl]carbamate
CID 129192718
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
tert-butyl N-[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 142698252
tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065
N-[2-(2-acetylpyrrolidin-1-yl)-1-(2,3-dihydro-1H-inden-2-yl)prop-2-enyl]-3,3-dimethylbutanamide
CID 142109984
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
methyl N-[1-(2,3-dihydro-1H-inden-2-yl)-2-oxo-2-pyrrolidin-1-ylethyl]carbamate
CID 123788721
methyl (2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 70334364
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (CID 163716658) is tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is CC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C1Cc2ccccc2C1.
What is the InChIKey of tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?
The InChIKey is KNYQTRSOYPTPQU-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-14(25)18-10-7-11-24(18)20(26)19(23-21(27)28-22(2,3)4)17-12-15-8-5-6-9-16(15)13-17/h5-6,8-9,17-19H,7,10-13H2,1-4H3,(H,23,27)/t18-,19?/m0/s1.
What are the key properties of tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?
tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate has a molecular weight of 386.49 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 163716658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).