tert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate

C19H24N2O3 — CID 167784937

IUPACtert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(NC(=O)C(C)(C)C#N)c2ccccc21
InChIInChI=1S/C19H24N2O3/c1-18(2,3)24-16(22)14-10-15(13-9-7-6-8-12(13)14)21-17(23)19(4,5)11-20/h6-9,14-15H,10H2,1-5H3,(H,21,23)
InChIKeyMMXNQEUSDLPPCL-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.22
Rot. Bonds3

About tert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate

tert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate (PubChem CID 167784937) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate
PubChem CID167784937
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nametert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(NC(=O)C(C)(C)C#N)c2ccccc21
InChIInChI=1S/C19H24N2O3/c1-18(2,3)24-16(22)14-10-15(13-9-7-6-8-12(13)14)21-17(23)19(4,5)11-20/h6-9,14-15H,10H2,1-5H3,(H,21,23)
InChIKeyMMXNQEUSDLPPCL-UHFFFAOYSA-N
XLogP3.22
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-(2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanamide
CID 62070749
tert-butyl N-[(1S,3R)-3-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 28875372
N-(3-hydroxy-2,3-dihydro-1H-inden-1-yl)-2,2-dimethylpropanamide
CID 168788131
(1R,3S)-3-amino-2,3-dihydro-1H-indene-1-carboxamide;(1R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 158629693
tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 124603961
2-cyano-N-(3-methoxycyclobutyl)-2-methylpropanamide
CID 104578369
tert-butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
CID 135374954
tert-butyl 3-[[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2,3-dihydro-1H-indene-1-carboxylate
CID 166348257
tert-butyl 2-benzyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 102580157
tert-butyl N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate
CID 52938554
tert-butyl (1S,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 101004961
tert-butyl (1R,1aR,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
CID 101004965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate (CID 167784937) is tert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate is CC(C)(C)OC(=O)C1CC(NC(=O)C(C)(C)C#N)c2ccccc21.
What is the InChIKey of tert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate?
The InChIKey is MMXNQEUSDLPPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-18(2,3)24-16(22)14-10-15(13-9-7-6-8-12(13)14)21-17(23)19(4,5)11-20/h6-9,14-15H,10H2,1-5H3,(H,21,23).
What are the key properties of tert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate?
tert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-cyano-2-methylpropanoyl)amino]-2,3-dihydro-1H-indene-1-carboxylate is sourced from PubChem (CID 167784937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).