tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate

C23H31N3O4 — CID 167103173

IUPACtert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC(C#N)Cc2ccc3c(c2)CCC3)CCOCC1
InChIInChI=1S/C23H31N3O4/c1-22(2,3)30-21(28)26-23(9-11-29-12-10-23)20(27)25-19(15-24)14-16-7-8-17-5-4-6-18(17)13-16/h7-8,13,19H,4-6,9-12,14H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyYPDKXQJROCYDRL-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.80
Rot. Bonds5

About tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate

tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate (PubChem CID 167103173) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
PubChem CID167103173
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nametert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC(C#N)Cc2ccc3c(c2)CCC3)CCOCC1
InChIInChI=1S/C23H31N3O4/c1-22(2,3)30-21(28)26-23(9-11-29-12-10-23)20(27)25-19(15-24)14-16-7-8-17-5-4-6-18(17)13-16/h7-8,13,19H,4-6,9-12,14H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyYPDKXQJROCYDRL-UHFFFAOYSA-N
XLogP2.80
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
CID 59568629
tert-butyl N-[4-[[(1S)-1-cyano-2-(1-oxo-2-phenyl-3,4-dihydroisoquinolin-6-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 167103662
tert-butyl N-[4-[[1-cyano-2-(8-cyano-6H-benzo[c]chromen-3-yl)ethyl]carbamoyl]oxan-4-yl]carbamate
CID 170281316
CID 123960665
CID 123960665
tert-butyl N-[4-[[(1S)-1-cyano-2-[4-(7-hydroxy-6-methylpyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamate
CID 91324927
4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide
CID 163387763
tert-butyl N-[1-[[(1S)-1-cyano-2-[4-(2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethyl]carbamoyl]cycloheptyl]carbamate
CID 123419644
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167742435
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
tert-butyl N-[(1S)-1-cyano-2-[4-(4-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]ethyl]carbamate
CID 170282868
[4-[[1-cyano-2-[4-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]carbamoyl]oxan-4-yl]carbamic acid
CID 67776643
methyl 2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-3-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanoate
CID 142647172

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate (CID 167103173) is tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)NC(C#N)Cc2ccc3c(c2)CCC3)CCOCC1.
What is the InChIKey of tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate?
The InChIKey is YPDKXQJROCYDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-22(2,3)30-21(28)26-23(9-11-29-12-10-23)20(27)25-19(15-24)14-16-7-8-17-5-4-6-18(17)13-16/h7-8,13,19H,4-6,9-12,14H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate?
tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate has a molecular weight of 413.52 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-cyano-2-(2,3-dihydro-1H-inden-5-yl)ethyl]carbamoyl]oxan-4-yl]carbamate is sourced from PubChem (CID 167103173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).