4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid

C26H39ClN4O4 — CID 154006207

IUPAC4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid
SMILESCCCCOC(=O)N1CCCC1C1CCN(c2cc(Cl)ccc2CN2CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C26H39ClN4O4/c1-2-3-17-35-26(34)31-10-4-5-23(31)20-8-11-29(12-9-20)24-18-22(27)7-6-21(24)19-28-13-15-30(16-14-28)25(32)33/h6-7,18,20,23H,2-5,8-17,19H2,1H3,(H,32,33)
InChIKeyLJEQTZHPBYCOLD-UHFFFAOYSA-N
MW507.08 g/mol
LogP4.75
Rot. Bonds7

About 4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid

4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 154006207) has the molecular formula C26H39ClN4O4 and a molecular weight of 507.08 g/mol. Its IUPAC name is 4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid
PubChem CID154006207
Molecular FormulaC26H39ClN4O4
Molecular Weight507.08 g/mol
Exact Mass506.27
IUPAC Name4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid
SMILESCCCCOC(=O)N1CCCC1C1CCN(c2cc(Cl)ccc2CN2CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C26H39ClN4O4/c1-2-3-17-35-26(34)31-10-4-5-23(31)20-8-11-29(12-9-20)24-18-22(27)7-6-21(24)19-28-13-15-30(16-14-28)25(32)33/h6-7,18,20,23H,2-5,8-17,19H2,1H3,(H,32,33)
InChIKeyLJEQTZHPBYCOLD-UHFFFAOYSA-N
XLogP4.75
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.08
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-butoxycarbonylpyrrolidine-2-carboxylic acid
CID 10976836
tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 145157492
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-(1-butoxycarbonylcyclopentyl)-4-chlorophenyl]methyl]piperazine-1-carboxylate
CID 138746910
(4-chloropyrazol-1-yl)-[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone
CID 118526712
azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane
CID 160802155
1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 122549670
(2,5-dihydroxypyrrol-1-yl) 2-[[4-chloro-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123439971
(2,5-dihydroxypyrrol-1-yl) 2-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123708800
(2R)-1-butoxycarbonylpiperidine-2-carboxylic acid
CID 70196600
1,1,1,2,3,3-hexafluoropropan-2-yl 4-[[4-chloro-2-[4-(2-fluoroethyl)piperazin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 130346054
ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
CID 118303128
butyl 2-(2-aminoethyl)pyrrolidine-1-carboxylate
CID 142779221

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid (CID 154006207) is 4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid is CCCCOC(=O)N1CCCC1C1CCN(c2cc(Cl)ccc2CN2CCN(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is LJEQTZHPBYCOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN4O4/c1-2-3-17-35-26(34)31-10-4-5-23(31)20-8-11-29(12-9-20)24-18-22(27)7-6-21(24)19-28-13-15-30(16-14-28)25(32)33/h6-7,18,20,23H,2-5,8-17,19H2,1H3,(H,32,33).
What are the key properties of 4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid?
4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 507.08 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(1-butoxycarbonylpyrrolidin-2-yl)piperidin-1-yl]-4-chlorophenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 154006207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).