tert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate

C29H38N2O5 — CID 175147644

IUPACtert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate
SMILESCC(N)C(Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1)c1ccc(C2CC2)cc1
InChIInChI=1S/C29H38N2O5/c1-19(30)26(22-11-9-21(10-12-22)20-7-8-20)34-24-15-13-23(14-16-24)27(32)35-25-6-5-17-31(18-25)28(33)36-29(2,3)4/h9-16,19-20,25-26H,5-8,17-18,30H2,1-4H3/t19?,25-,26?/m0/s1
InChIKeyITHFIXWRXQSVKR-GXJVVJEWSA-N
MW494.63 g/mol
LogP5.59
Rot. Bonds7

About tert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate

tert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate (PubChem CID 175147644) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate
PubChem CID175147644
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Nametert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate
SMILESCC(N)C(Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1)c1ccc(C2CC2)cc1
InChIInChI=1S/C29H38N2O5/c1-19(30)26(22-11-9-21(10-12-22)20-7-8-20)34-24-15-13-23(14-16-24)27(32)35-25-6-5-17-31(18-25)28(33)36-29(2,3)4/h9-16,19-20,25-26H,5-8,17-18,30H2,1-4H3/t19?,25-,26?/m0/s1
InChIKeyITHFIXWRXQSVKR-GXJVVJEWSA-N
XLogP5.59
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]benzoate
CID 154659433
[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[1-(4-cyclopropylphenyl)-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]propoxy]benzoate
CID 135322173
tert-butyl 3-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidine-1-carboxylate
CID 139730433
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate
CID 164510959
tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate
CID 163955453
4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855984
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
CID 162625061

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate (CID 175147644) is tert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate is CC(N)C(Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1)c1ccc(C2CC2)cc1.
What is the InChIKey of tert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate?
The InChIKey is ITHFIXWRXQSVKR-GXJVVJEWSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-19(30)26(22-11-9-21(10-12-22)20-7-8-20)34-24-15-13-23(14-16-24)27(32)35-25-6-5-17-31(18-25)28(33)36-29(2,3)4/h9-16,19-20,25-26H,5-8,17-18,30H2,1-4H3/t19?,25-,26?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate?
tert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate has a molecular weight of 494.63 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[2-amino-1-(4-cyclopropylphenyl)propoxy]benzoyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 175147644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).