tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate

C20H29N3O3 — CID 97071912

IUPACtert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate
SMILESCN(CN1CCN(C(=O)OC(C)(C)C)CC1=O)[C@@H]1CCc2ccccc21
InChIInChI=1S/C20H29N3O3/c1-20(2,3)26-19(25)22-11-12-23(18(24)13-22)14-21(4)17-10-9-15-7-5-6-8-16(15)17/h5-8,17H,9-14H2,1-4H3/t17-/m1/s1
InChIKeyWBWOJPVDMZLFDW-QGZVFWFLSA-N
MW359.47 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate (PubChem CID 97071912) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate
PubChem CID97071912
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nametert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate
SMILESCN(CN1CCN(C(=O)OC(C)(C)C)CC1=O)[C@@H]1CCc2ccccc21
InChIInChI=1S/C20H29N3O3/c1-20(2,3)26-19(25)22-11-12-23(18(24)13-22)14-21(4)17-10-9-15-7-5-6-8-16(15)17/h5-8,17H,9-14H2,1-4H3/t17-/m1/s1
InChIKeyWBWOJPVDMZLFDW-QGZVFWFLSA-N
XLogP2.64
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2,3-dihydro-1H-inden-1-yl(methyl)carbamoyl]piperidine-1-carboxylate
CID 42941581
tert-butyl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-(2-hydroxyethyl)carbamate
CID 99579006
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]acetic acid
CID 22238030
sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
CID 23682953
tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate
CID 90062129
tert-butyl (4R)-4-(2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566700
tert-butyl 4-[[4-(2-aminoethyl)phenyl]methyl]-3-oxopiperazine-1-carboxylate
CID 59239841
tert-butyl 3-(2,3-dihydro-1H-inden-1-yl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59415032
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
tert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate
CID 18788217
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate (CID 97071912) is tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate is CN(CN1CCN(C(=O)OC(C)(C)C)CC1=O)[C@@H]1CCc2ccccc21.
What is the InChIKey of tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is WBWOJPVDMZLFDW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-20(2,3)26-19(25)22-11-12-23(18(24)13-22)14-21(4)17-10-9-15-7-5-6-8-16(15)17/h5-8,17H,9-14H2,1-4H3/t17-/m1/s1.
What are the key properties of tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 97071912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).