tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate

C19H35N3O5 — CID 66854395

IUPACtert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate
SMILESCCCCOC(=O)NC1CCN(C(=O)C(N)CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H35N3O5/c1-5-6-13-26-18(25)21-14-9-11-22(12-10-14)17(24)15(20)7-8-16(23)27-19(2,3)4/h14-15H,5-13,20H2,1-4H3,(H,21,25)
InChIKeyMMBKKCLHQMUAFE-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.95
Rot. Bonds8

About tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate

tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate (PubChem CID 66854395) has the molecular formula C19H35N3O5 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate
PubChem CID66854395
Molecular FormulaC19H35N3O5
Molecular Weight385.51 g/mol
Exact Mass385.26
IUPAC Nametert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate
SMILESCCCCOC(=O)NC1CCN(C(=O)C(N)CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H35N3O5/c1-5-6-13-26-18(25)21-14-9-11-22(12-10-14)17(24)15(20)7-8-16(23)27-19(2,3)4/h14-15H,5-13,20H2,1-4H3,(H,21,25)
InChIKeyMMBKKCLHQMUAFE-UHFFFAOYSA-N
XLogP1.95
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 66854406
[(5R)-5-amino-6-[4-(cyclopropylcarbamoylamino)piperidin-1-yl]-6-oxohexyl] N-tert-butylcarbamate
CID 175162982
butyl N-[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamate
CID 108565971
butyl N-[1-(2,2-diphenylacetyl)piperidin-4-yl]carbamate
CID 108563754
tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 142387204
1-[1-(2-aminohexanoyl)piperidin-4-yl]-3-methylurea
CID 175151370
4-[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]piperazine-1-carboxylic acid
CID 141217962
tert-butyl N-(1-butanoylpiperidin-4-yl)carbamate
CID 52622771
butyl 4-(2,2-dimethylpropanoylamino)piperidine-1-carboxylate
CID 108563148
1-[1-(2-aminopentanoyl)piperidin-4-yl]-3-cyclohexylurea;hydrochloride
CID 119304288
2-chloroethyl N-[1-(2-ethylbutanoyl)piperidin-4-yl]carbamate
CID 108566162
(2S)-2-amino-1-(4-propylpiperidin-1-yl)hexan-1-one
CID 113304805

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate (CID 66854395) is tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate is CCCCOC(=O)NC1CCN(C(=O)C(N)CCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate?
The InChIKey is MMBKKCLHQMUAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O5/c1-5-6-13-26-18(25)21-14-9-11-22(12-10-14)17(24)15(20)7-8-16(23)27-19(2,3)4/h14-15H,5-13,20H2,1-4H3,(H,21,25).
What are the key properties of tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate?
tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate has a molecular weight of 385.51 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 66854395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).