tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate

C32H44N2O7 — CID 10008161

IUPACtert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate
SMILESCOC(=O)C[C@H](Cc1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H44N2O7/c1-32(2,3)41-31(37)34-18-16-24(17-19-34)11-8-20-39-28-14-12-25(13-15-28)21-27(22-29(35)38-4)33-30(36)40-23-26-9-6-5-7-10-26/h5-7,9-10,12-15,24,27H,8,11,16-23H2,1-4H3,(H,33,36)/t27-/m0/s1
InChIKeyWOVPUVJGLNWRJL-MHZLTWQESA-N
MW568.71 g/mol
LogP5.89
Rot. Bonds12

About tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate (PubChem CID 10008161) has the molecular formula C32H44N2O7 and a molecular weight of 568.71 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate
PubChem CID10008161
Molecular FormulaC32H44N2O7
Molecular Weight568.71 g/mol
Exact Mass568.31
IUPAC Nametert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate
SMILESCOC(=O)C[C@H](Cc1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C32H44N2O7/c1-32(2,3)41-31(37)34-18-16-24(17-19-34)11-8-20-39-28-14-12-25(13-15-28)21-27(22-29(35)38-4)33-30(36)40-23-26-9-6-5-7-10-26/h5-7,9-10,12-15,24,27H,8,11,16-23H2,1-4H3,(H,33,36)/t27-/m0/s1
InChIKeyWOVPUVJGLNWRJL-MHZLTWQESA-N
XLogP5.89
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid
CID 10325016
tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
CID 10371164
tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
CID 70044479
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
tert-butyl 4-[5-phenyl-4-(tritylamino)pentyl]piperidine-1-carboxylate
CID 75182187
(2S)-2-(butylsulfonylamino)-3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]propanoic acid
CID 13006050
4-O-benzyl 1-O-methyl (2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]butanedioate
CID 58474180
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate (CID 10008161) is tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate is COC(=O)C[C@H](Cc1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate?
The InChIKey is WOVPUVJGLNWRJL-MHZLTWQESA-N. The full InChI is InChI=1S/C32H44N2O7/c1-32(2,3)41-31(37)34-18-16-24(17-19-34)11-8-20-39-28-14-12-25(13-15-28)21-27(22-29(35)38-4)33-30(36)40-23-26-9-6-5-7-10-26/h5-7,9-10,12-15,24,27H,8,11,16-23H2,1-4H3,(H,33,36)/t27-/m0/s1.
What are the key properties of tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate has a molecular weight of 568.71 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 10008161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).