tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate

C23H35F2N3O4 — CID 142387204

IUPACtert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
SMILESCCCCOc1ccc(C(F)(F)C(N)C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H35F2N3O4/c1-5-6-15-31-18-9-7-16(8-10-18)23(24,25)19(26)20(29)28-13-11-17(12-14-28)27-21(30)32-22(2,3)4/h7-10,17,19H,5-6,11-15,26H2,1-4H3,(H,27,30)
InChIKeyLZPRKAQYGCFCBF-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.80
Rot. Bonds8

About tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate (PubChem CID 142387204) has the molecular formula C23H35F2N3O4 and a molecular weight of 455.55 g/mol. Its IUPAC name is tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
PubChem CID142387204
Molecular FormulaC23H35F2N3O4
Molecular Weight455.55 g/mol
Exact Mass455.26
IUPAC Nametert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
SMILESCCCCOc1ccc(C(F)(F)C(N)C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H35F2N3O4/c1-5-6-15-31-18-9-7-16(8-10-18)23(24,25)19(26)20(29)28-13-11-17(12-14-28)27-21(30)32-22(2,3)4/h7-10,17,19H,5-6,11-15,26H2,1-4H3,(H,27,30)
InChIKeyLZPRKAQYGCFCBF-UHFFFAOYSA-N
XLogP3.80
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[8-[2-amino-3-(4-bromophenyl)-3,3-difluoropropanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135175357
tert-butyl 4-amino-5-[4-(butoxycarbonylamino)piperidin-1-yl]-5-oxopentanoate
CID 66854395
tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate
CID 177282726
tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate
CID 142387725
tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 135175141
CID 159253040
CID 159253040
1-(4-aminopiperidin-1-yl)-3-(4-butoxyphenyl)-3,3-difluoropropan-1-one
CID 142387595
tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 58866916
tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 135175715
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108553401
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-oxoacetate
CID 23565296
tert-butyl N-[1-[2-(4-chlorophenyl)-2-fluoroacetyl]piperidin-4-yl]carbamate
CID 143312029

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate (CID 142387204) is tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate is CCCCOc1ccc(C(F)(F)C(N)C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
The InChIKey is LZPRKAQYGCFCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F2N3O4/c1-5-6-15-31-18-9-7-16(8-10-18)23(24,25)19(26)20(29)28-13-11-17(12-14-28)27-21(30)32-22(2,3)4/h7-10,17,19H,5-6,11-15,26H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate has a molecular weight of 455.55 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 142387204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).