2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid

C16H21NO4 — CID 170945283

IUPAC2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1Cc2ccccc2C1C(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-11-8-10-6-4-5-7-12(10)13(11)14(18)19/h4-7,11,13H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyLVBSAMPWDLCTOT-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.55
Rot. Bonds3

About 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid

2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 170945283) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid
PubChem CID170945283
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1Cc2ccccc2C1C(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-11-8-10-6-4-5-7-12(10)13(11)14(18)19/h4-7,11,13H,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyLVBSAMPWDLCTOT-UHFFFAOYSA-N
XLogP2.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(4-phenylpyrrolidin-3-yl)methyl]carbamate
CID 53439169
tert-butyl N-[[(3S,4R)-4-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl]methyl]carbamate
CID 95241558
tert-butyl N-[(4-hydroxy-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate
CID 54593034
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-(2,3-dihydro-1H-indol-2-ylmethyl)carbamate
CID 131227813
tert-butyl N-[[2-[2-(4-fluorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68925073
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
tert-butyl N-[(3-oxo-2-phenylcyclohexyl)methyl]carbamate
CID 112757460
tert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate
CID 124676163
tert-butyl N-[(1-tert-butyl-1,3-dihydroisoindol-2-yl)methyl]carbamate
CID 141378342
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid?
The IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid (CID 170945283) is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid?
The canonical SMILES for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid is CC(C)(C)OC(=O)NCC1Cc2ccccc2C1C(=O)O.
What is the InChIKey of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid?
The InChIKey is LVBSAMPWDLCTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-11-8-10-6-4-5-7-12(10)13(11)14(18)19/h4-7,11,13H,8-9H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid?
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 170945283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).