tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate

C18H27N3O2 — CID 129390096

IUPACtert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H]2Cc3ccc(N)cc3C2)CC1
InChIInChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-8-6-20(7-9-21)16-11-13-4-5-15(19)10-14(13)12-16/h4-5,10,16H,6-9,11-12,19H2,1-3H3/t16-/m0/s1
InChIKeyZSKAITCFCCLVSW-INIZCTEOSA-N
MW317.43 g/mol
LogP2.29
Rot. Bonds1

About tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate (PubChem CID 129390096) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
PubChem CID129390096
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nametert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H]2Cc3ccc(N)cc3C2)CC1
InChIInChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-8-6-20(7-9-21)16-11-13-4-5-15(19)10-14(13)12-16/h4-5,10,16H,6-9,11-12,19H2,1-3H3/t16-/m0/s1
InChIKeyZSKAITCFCCLVSW-INIZCTEOSA-N
XLogP2.29
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate (CID 129390096) is tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@H]2Cc3ccc(N)cc3C2)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate?
The InChIKey is ZSKAITCFCCLVSW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-8-6-20(7-9-21)16-11-13-4-5-15(19)10-14(13)12-16/h4-5,10,16H,6-9,11-12,19H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 129390096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).