tert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate

C22H33ClN2O5 — CID 130202702

IUPACtert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCOc1ccc(CN(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)C(=O)C(C)Cl)cc1
InChIInChI=1S/C22H33ClN2O5/c1-16(23)19(26)25(14-17-6-8-18(29-5)9-7-17)15-22(28)10-12-24(13-11-22)20(27)30-21(2,3)4/h6-9,16,28H,10-15H2,1-5H3
InChIKeyNNFJMCGVSUAEEP-UHFFFAOYSA-N
MW440.97 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 130202702) has the molecular formula C22H33ClN2O5 and a molecular weight of 440.97 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID130202702
Molecular FormulaC22H33ClN2O5
Molecular Weight440.97 g/mol
Exact Mass440.21
IUPAC Nametert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCOc1ccc(CN(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)C(=O)C(C)Cl)cc1
InChIInChI=1S/C22H33ClN2O5/c1-16(23)19(26)25(14-17-6-8-18(29-5)9-7-17)15-22(28)10-12-24(13-11-22)20(27)30-21(2,3)4/h6-9,16,28H,10-15H2,1-5H3
InChIKeyNNFJMCGVSUAEEP-UHFFFAOYSA-N
XLogP3.41
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1,2,8-triazaspiro[4.5]decane-8-carboxylate
CID 91269871
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156
tert-butyl 4-hydroxy-4-[(5-methoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 162725796
tert-butyl 4-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 170041294
tert-butyl 4-hydroxy-4-[[methyl(2-methylpropyl)amino]methyl]piperidine-1-carboxylate
CID 67650801
tert-butyl 12-[(4-methoxyphenyl)methyl]-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118567365
tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate
CID 137403777
tert-butyl 4-hydroxy-4-[(3-methoxyanilino)methyl]piperidine-1-carboxylate
CID 126847258
tert-butyl 3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2-[4-(2-methylpropyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 25066051
tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 130202713
tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
CID 118221132
tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
CID 21054708

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate (CID 130202702) is tert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate is COc1ccc(CN(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)C(=O)C(C)Cl)cc1.
What is the InChIKey of tert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is NNFJMCGVSUAEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O5/c1-16(23)19(26)25(14-17-6-8-18(29-5)9-7-17)15-22(28)10-12-24(13-11-22)20(27)30-21(2,3)4/h6-9,16,28H,10-15H2,1-5H3.
What are the key properties of tert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 440.97 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-chloropropanoyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 130202702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).