tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C21H31NO4 — CID 70309696

IUPACtert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NCC(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-13-14-10-11-17(22-12-18(23)25-20(2,3)4)16(14)9-8-15(13)19(24)26-21(5,6)7/h8-9,17,22H,10-12H2,1-7H3/t17-/m0/s1
InChIKeyCKFLZEQJHLQQMR-KRWDZBQOSA-N
MW361.48 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 70309696) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID70309696
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NCC(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4/c1-13-14-10-11-17(22-12-18(23)25-20(2,3)4)16(14)9-8-15(13)19(24)26-21(5,6)7/h8-9,17,22H,10-12H2,1-7H3/t17-/m0/s1
InChIKeyCKFLZEQJHLQQMR-KRWDZBQOSA-N
XLogP3.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 70309696) is tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is CKFLZEQJHLQQMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31NO4/c1-13-14-10-11-17(22-12-18(23)25-20(2,3)4)16(14)9-8-15(13)19(24)26-21(5,6)7/h8-9,17,22H,10-12H2,1-7H3/t17-/m0/s1.
What are the key properties of tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-4-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 70309696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).