tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid

C18H27FN4O4 — CID 174174377

IUPACtert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid
SMILESCC(C)(C)N(CCCN1CCN(c2ccc([N+](=O)[O-])cc2F)CC1)C(=O)O
InChIInChI=1S/C18H27FN4O4/c1-18(2,3)22(17(24)25)8-4-7-20-9-11-21(12-10-20)16-6-5-14(23(26)27)13-15(16)19/h5-6,13H,4,7-12H2,1-3H3,(H,24,25)
InChIKeyBEFIOIWAAJMXLT-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid

tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid (PubChem CID 174174377) has the molecular formula C18H27FN4O4 and a molecular weight of 382.44 g/mol. Its IUPAC name is tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid
PubChem CID174174377
Molecular FormulaC18H27FN4O4
Molecular Weight382.44 g/mol
Exact Mass382.20
IUPAC Nametert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid
SMILESCC(C)(C)N(CCCN1CCN(c2ccc([N+](=O)[O-])cc2F)CC1)C(=O)O
InChIInChI=1S/C18H27FN4O4/c1-18(2,3)22(17(24)25)8-4-7-20-9-11-21(12-10-20)16-6-5-14(23(26)27)13-15(16)19/h5-6,13H,4,7-12H2,1-3H3,(H,24,25)
InChIKeyBEFIOIWAAJMXLT-UHFFFAOYSA-N
XLogP3.02
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 47464030
3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315452
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 143599169
1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one
CID 2948360
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide
CID 69324257
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228417
3-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 47091000

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid (CID 174174377) is tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid is CC(C)(C)N(CCCN1CCN(c2ccc([N+](=O)[O-])cc2F)CC1)C(=O)O.
What is the InChIKey of tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid?
The InChIKey is BEFIOIWAAJMXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O4/c1-18(2,3)22(17(24)25)8-4-7-20-9-11-21(12-10-20)16-6-5-14(23(26)27)13-15(16)19/h5-6,13H,4,7-12H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid?
tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid has a molecular weight of 382.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid is sourced from PubChem (CID 174174377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).