tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea

C37H57Cl2N5O5 — CID 158501411

IUPACtert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([C@@](O)(CCCN)c2cccc(Cl)c2)C1.CNC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCNC1
InChIInChI=1S/C20H31ClN2O3.C17H26ClN3O2/c1-19(2,3)26-18(24)23-12-5-8-16(14-23)20(25,10-6-11-22)15-7-4-9-17(21)13-15;1-19-16(22)21-10-4-8-17(23,14-6-3-9-20-12-14)13-5-2-7-15(18)11-13/h4,7,9,13,16,25H,5-6,8,10-12,14,22H2,1-3H3;2,5,7,11,14,20,23H,3-4,6,8-10,12H2,1H3,(H2,19,21,22)/t16-,20-;14-,17-/m11/s1
InChIKeyHJYCCSVHDIBWLZ-BRWYDQETSA-N
MW722.80 g/mol
LogP6.15
Rot. Bonds11

About tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea

tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea (PubChem CID 158501411) has the molecular formula C37H57Cl2N5O5 and a molecular weight of 722.80 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea
PubChem CID158501411
Molecular FormulaC37H57Cl2N5O5
Molecular Weight722.80 g/mol
Exact Mass721.37
IUPAC Nametert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([C@@](O)(CCCN)c2cccc(Cl)c2)C1.CNC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCNC1
InChIInChI=1S/C20H31ClN2O3.C17H26ClN3O2/c1-19(2,3)26-18(24)23-12-5-8-16(14-23)20(25,10-6-11-22)15-7-4-9-17(21)13-15;1-19-16(22)21-10-4-8-17(23,14-6-3-9-20-12-14)13-5-2-7-15(18)11-13/h4,7,9,13,16,25H,5-6,8,10-12,14,22H2,1-3H3;2,5,7,11,14,20,23H,3-4,6,8-10,12H2,1H3,(H2,19,21,22)/t16-,20-;14-,17-/m11/s1
InChIKeyHJYCCSVHDIBWLZ-BRWYDQETSA-N
XLogP6.15
TPSA149.18 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.80
LogP ≤ 56.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea
CID 59382838
tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
CID 59201358
tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate
CID 68713595
tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
CID 72529606
N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]-2-methoxypropanamide
CID 67189888
tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 72529637
tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate
CID 67188750
tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate
CID 76641334
[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
CID 59411496
N-[4-(3-chlorophenyl)-4-hydroxy-4-piperidin-3-ylbutyl]formamide
CID 87545778
methyl N-[(4S)-4-(3-chlorophenyl)-4-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-4-hydroxybutyl]carbamate
CID 46225011
tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 67190161

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea?
The IUPAC name of tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea (CID 158501411) is tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea.
What is the SMILES notation for tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea?
The canonical SMILES for tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea is CC(C)(C)OC(=O)N1CCC[C@@H]([C@@](O)(CCCN)c2cccc(Cl)c2)C1.CNC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCNC1.
What is the InChIKey of tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea?
The InChIKey is HJYCCSVHDIBWLZ-BRWYDQETSA-N. The full InChI is InChI=1S/C20H31ClN2O3.C17H26ClN3O2/c1-19(2,3)26-18(24)23-12-5-8-16(14-23)20(25,10-6-11-22)15-7-4-9-17(21)13-15;1-19-16(22)21-10-4-8-17(23,14-6-3-9-20-12-14)13-5-2-7-15(18)11-13/h4,7,9,13,16,25H,5-6,8,10-12,14,22H2,1-3H3;2,5,7,11,14,20,23H,3-4,6,8-10,12H2,1H3,(H2,19,21,22)/t16-,20-;14-,17-/m11/s1.
What are the key properties of tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea?
tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea has a molecular weight of 722.80 g/mol, XLogP of 6.15, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea is sourced from PubChem (CID 158501411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).