tert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate

C22H31ClN2O4 — CID 75442705

IUPACtert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COCC(=O)NC2CCc3cc(Cl)ccc32)C1
InChIInChI=1S/C22H31ClN2O4/c1-22(2,3)29-21(27)25-10-4-5-15(12-25)13-28-14-20(26)24-19-9-6-16-11-17(23)7-8-18(16)19/h7-8,11,15,19H,4-6,9-10,12-14H2,1-3H3,(H,24,26)
InChIKeyNTAJXEXQNXPEHW-UHFFFAOYSA-N
MW422.95 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate

tert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate (PubChem CID 75442705) has the molecular formula C22H31ClN2O4 and a molecular weight of 422.95 g/mol. Its IUPAC name is tert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate
PubChem CID75442705
Molecular FormulaC22H31ClN2O4
Molecular Weight422.95 g/mol
Exact Mass422.20
IUPAC Nametert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COCC(=O)NC2CCc3cc(Cl)ccc32)C1
InChIInChI=1S/C22H31ClN2O4/c1-22(2,3)29-21(27)25-10-4-5-15(12-25)13-28-14-20(26)24-19-9-6-16-11-17(23)7-8-18(16)19/h7-8,11,15,19H,4-6,9-10,12-14H2,1-3H3,(H,24,26)
InChIKeyNTAJXEXQNXPEHW-UHFFFAOYSA-N
XLogP4.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate
CID 107241815
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CID 89323533
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
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tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 118284892
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate (CID 75442705) is tert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(COCC(=O)NC2CCc3cc(Cl)ccc32)C1.
What is the InChIKey of tert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate?
The InChIKey is NTAJXEXQNXPEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O4/c1-22(2,3)29-21(27)25-10-4-5-15(12-25)13-28-14-20(26)24-19-9-6-16-11-17(23)7-8-18(16)19/h7-8,11,15,19H,4-6,9-10,12-14H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate has a molecular weight of 422.95 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-2-oxoethoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 75442705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).