tert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid

C23H31F2N5O5 — CID 146318846

IUPACtert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3cc(F)c(F)cc3[nH]2)CC1.O=C(O)N1CCNCC1
InChIInChI=1S/C18H21F2N3O3.C5H10N2O2/c1-18(2,3)26-17(25)23-6-4-22(5-7-23)16(24)15-9-11-8-12(19)13(20)10-14(11)21-15;8-5(9)7-3-1-6-2-4-7/h8-10,21H,4-7H2,1-3H3;6H,1-4H2,(H,8,9)
InChIKeyDTILSCQGCYIAES-UHFFFAOYSA-N
MW495.53 g/mol
LogP2.71
Rot. Bonds1

About tert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid

tert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid (PubChem CID 146318846) has the molecular formula C23H31F2N5O5 and a molecular weight of 495.53 g/mol. Its IUPAC name is tert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid
PubChem CID146318846
Molecular FormulaC23H31F2N5O5
Molecular Weight495.53 g/mol
Exact Mass495.23
IUPAC Nametert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3cc(F)c(F)cc3[nH]2)CC1.O=C(O)N1CCNCC1
InChIInChI=1S/C18H21F2N3O3.C5H10N2O2/c1-18(2,3)26-17(25)23-6-4-22(5-7-23)16(24)15-9-11-8-12(19)13(20)10-14(11)21-15;8-5(9)7-3-1-6-2-4-7/h8-10,21H,4-7H2,1-3H3;6H,1-4H2,(H,8,9)
InChIKeyDTILSCQGCYIAES-UHFFFAOYSA-N
XLogP2.71
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-(6-hydroxy-1H-indole-2-carbonyl)piperazine-1-carboxylate
CID 164936659
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
ditert-butyl carbonate;piperazine-1-carboxylic acid
CID 161485280
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460
tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate
CID 135358823
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl acetate;piperazine-1-carboxylic acid
CID 167582748
tert-butyl 4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)piperazine-1-carboxylate
CID 22272977
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene
CID 161252415

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid?
The IUPAC name of tert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid (CID 146318846) is tert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid.
What is the SMILES notation for tert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid?
The canonical SMILES for tert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3cc(F)c(F)cc3[nH]2)CC1.O=C(O)N1CCNCC1.
What is the InChIKey of tert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid?
The InChIKey is DTILSCQGCYIAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3.C5H10N2O2/c1-18(2,3)26-17(25)23-6-4-22(5-7-23)16(24)15-9-11-8-12(19)13(20)10-14(11)21-15;8-5(9)7-3-1-6-2-4-7/h8-10,21H,4-7H2,1-3H3;6H,1-4H2,(H,8,9).
What are the key properties of tert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid?
tert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid has a molecular weight of 495.53 g/mol, XLogP of 2.71, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5,6-difluoro-1H-indole-2-carbonyl)piperazine-1-carboxylate;piperazine-1-carboxylic acid is sourced from PubChem (CID 146318846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).