tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C27H41N3O7 — CID 66854406

IUPACtert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCCCCOC(=O)NC1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H41N3O7/c1-5-6-18-35-25(33)28-21-14-16-30(17-15-21)24(32)22(12-13-23(31)37-27(2,3)4)29-26(34)36-19-20-10-8-7-9-11-20/h7-11,21-22H,5-6,12-19H2,1-4H3,(H,28,33)(H,29,34)
InChIKeyJLCURXZWMCXZPA-UHFFFAOYSA-N
MW519.64 g/mol
LogP3.92
Rot. Bonds11

About tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 66854406) has the molecular formula C27H41N3O7 and a molecular weight of 519.64 g/mol. Its IUPAC name is tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID66854406
Molecular FormulaC27H41N3O7
Molecular Weight519.64 g/mol
Exact Mass519.29
IUPAC Nametert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESCCCCOC(=O)NC1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H41N3O7/c1-5-6-18-35-25(33)28-21-14-16-30(17-15-21)24(32)22(12-13-23(31)37-27(2,3)4)29-26(34)36-19-20-10-8-7-9-11-20/h7-11,21-22H,5-6,12-19H2,1-4H3,(H,28,33)(H,29,34)
InChIKeyJLCURXZWMCXZPA-UHFFFAOYSA-N
XLogP3.92
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 53.92
H-Bond Donors ≤ 52
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'}

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Related Compounds

tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate
CID 66854395
benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 175151366
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
butyl N-[1-(2,2-diphenylacetyl)piperidin-4-yl]carbamate
CID 108563754
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 67469833
tert-butyl 2-[1-[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetate
CID 54546036
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 66854406) is tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is CCCCOC(=O)NC1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is JLCURXZWMCXZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O7/c1-5-6-18-35-25(33)28-21-14-16-30(17-15-21)24(32)22(12-13-23(31)37-27(2,3)4)29-26(34)36-19-20-10-8-7-9-11-20/h7-11,21-22H,5-6,12-19H2,1-4H3,(H,28,33)(H,29,34).
What are the key properties of tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 519.64 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 66854406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).