5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C38H52Br2N4O7 — CID 159393994

IUPAC5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NC1Cc2ccc(Br)cc2C1.CC(C)(C)OC(=O)N1CCCC1C(=O)O.NC1Cc2ccc(Br)cc2C1
InChIInChI=1S/C19H25BrN2O3.C10H17NO4.C9H10BrN/c1-19(2,3)25-18(24)22-8-4-5-16(22)17(23)21-15-10-12-6-7-14(20)9-13(12)11-15;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;10-8-2-1-6-4-9(11)5-7(6)3-8/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3,(H,21,23);7H,4-6H2,1-3H3,(H,12,13);1-3,9H,4-5,11H2
InChIKeyLMMDIDZEUNMAOL-UHFFFAOYSA-N
MW836.66 g/mol
LogP6.78
Rot. Bonds3

About 5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 159393994) has the molecular formula C38H52Br2N4O7 and a molecular weight of 836.66 g/mol. Its IUPAC name is 5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID159393994
Molecular FormulaC38H52Br2N4O7
Molecular Weight836.66 g/mol
Exact Mass834.22
IUPAC Name5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NC1Cc2ccc(Br)cc2C1.CC(C)(C)OC(=O)N1CCCC1C(=O)O.NC1Cc2ccc(Br)cc2C1
InChIInChI=1S/C19H25BrN2O3.C10H17NO4.C9H10BrN/c1-19(2,3)25-18(24)22-8-4-5-16(22)17(23)21-15-10-12-6-7-14(20)9-13(12)11-15;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;10-8-2-1-6-4-9(11)5-7(6)3-8/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3,(H,21,23);7H,4-6H2,1-3H3,(H,12,13);1-3,9H,4-5,11H2
InChIKeyLMMDIDZEUNMAOL-UHFFFAOYSA-N
XLogP6.78
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.66
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate
CID 151316038
tert-butyl 2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66620592
tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 56545526
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid
CID 67220563
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 159393994) is 5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1C(=O)NC1Cc2ccc(Br)cc2C1.CC(C)(C)OC(=O)N1CCCC1C(=O)O.NC1Cc2ccc(Br)cc2C1.
What is the InChIKey of 5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LMMDIDZEUNMAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O3.C10H17NO4.C9H10BrN/c1-19(2,3)25-18(24)22-8-4-5-16(22)17(23)21-15-10-12-6-7-14(20)9-13(12)11-15;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;10-8-2-1-6-4-9(11)5-7(6)3-8/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3,(H,21,23);7H,4-6H2,1-3H3,(H,12,13);1-3,9H,4-5,11H2.
What are the key properties of 5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 836.66 g/mol, XLogP of 6.78, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159393994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).