4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride

C30H43Cl4N3O4 — CID 159190787

IUPAC4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(Cl)cc2)(C(=O)O)CC1.Cl.Cl.NC1(Cc2ccc(Cl)cc2)CCNCC1
InChIInChI=1S/C18H24ClNO4.C12H17ClN2.2ClH/c1-17(2,3)24-16(23)20-10-8-18(9-11-20,15(21)22)12-13-4-6-14(19)7-5-13;13-11-3-1-10(2-4-11)9-12(14)5-7-15-8-6-12;;/h4-7H,8-12H2,1-3H3,(H,21,22);1-4,15H,5-9,14H2;2*1H
InChIKeyDCGQZDGDPNZASX-UHFFFAOYSA-N
MW651.50 g/mol
LogP6.79
Rot. Bonds5

About 4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride

4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride (PubChem CID 159190787) has the molecular formula C30H43Cl4N3O4 and a molecular weight of 651.50 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride
PubChem CID159190787
Molecular FormulaC30H43Cl4N3O4
Molecular Weight651.50 g/mol
Exact Mass649.20
IUPAC Name4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(Cc2ccc(Cl)cc2)(C(=O)O)CC1.Cl.Cl.NC1(Cc2ccc(Cl)cc2)CCNCC1
InChIInChI=1S/C18H24ClNO4.C12H17ClN2.2ClH/c1-17(2,3)24-16(23)20-10-8-18(9-11-20,15(21)22)12-13-4-6-14(19)7-5-13;13-11-3-1-10(2-4-11)9-12(14)5-7-15-8-6-12;;/h4-7H,8-12H2,1-3H3,(H,21,22);1-4,15H,5-9,14H2;2*1H
InChIKeyDCGQZDGDPNZASX-UHFFFAOYSA-N
XLogP6.79
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.50
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713
4-[(3,5-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074210
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
4-[(4-chlorophenyl)methyl]-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 67715135
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257
4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074216
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87551044
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride (CID 159190787) is 4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride is CC(C)(C)OC(=O)N1CCC(Cc2ccc(Cl)cc2)(C(=O)O)CC1.Cl.Cl.NC1(Cc2ccc(Cl)cc2)CCNCC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride?
The InChIKey is DCGQZDGDPNZASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO4.C12H17ClN2.2ClH/c1-17(2,3)24-16(23)20-10-8-18(9-11-20,15(21)22)12-13-4-6-14(19)7-5-13;13-11-3-1-10(2-4-11)9-12(14)5-7-15-8-6-12;;/h4-7H,8-12H2,1-3H3,(H,21,22);1-4,15H,5-9,14H2;2*1H.
What are the key properties of 4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride?
4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride has a molecular weight of 651.50 g/mol, XLogP of 6.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 159190787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).