pentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate

C18H32N4O4 — CID 59049740

IUPACpentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate
SMILESCCCCCOC(=O)[C@@H]1CCCCN1CNn1ccc(C(OC)OC)n1
InChIInChI=1S/C18H32N4O4/c1-4-5-8-13-26-17(23)16-9-6-7-11-21(16)14-19-22-12-10-15(20-22)18(24-2)25-3/h10,12,16,18-19H,4-9,11,13-14H2,1-3H3/t16-/m0/s1
InChIKeyKWYJQURPHXYBHY-INIZCTEOSA-N
MW368.48 g/mol
LogP2.26
Rot. Bonds11

About pentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate

pentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate (PubChem CID 59049740) has the molecular formula C18H32N4O4 and a molecular weight of 368.48 g/mol. Its IUPAC name is pentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namepentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate
PubChem CID59049740
Molecular FormulaC18H32N4O4
Molecular Weight368.48 g/mol
Exact Mass368.24
IUPAC Namepentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate
SMILESCCCCCOC(=O)[C@@H]1CCCCN1CNn1ccc(C(OC)OC)n1
InChIInChI=1S/C18H32N4O4/c1-4-5-8-13-26-17(23)16-9-6-7-11-21(16)14-19-22-12-10-15(20-22)18(24-2)25-3/h10,12,16,18-19H,4-9,11,13-14H2,1-3H3/t16-/m0/s1
InChIKeyKWYJQURPHXYBHY-INIZCTEOSA-N
XLogP2.26
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

pentyl (2S)-1-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-2-carboxylate
CID 59049705
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
(5-oxo-5-phenylmethoxypentyl) (2S)-1-[2-oxo-2-(pentylamino)ethyl]pyrrolidine-2-carboxylate
CID 67865577
2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615
hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
CID 91695515
ethyl 1-(2-hydroxypropyl)piperidine-2-carboxylate
CID 115538768
butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate
CID 54008050
ethyl 1-(3-chloro-2-hydroxypropyl)piperidine-2-carboxylate
CID 112561825
1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate
CID 91722003
nonyl cyclopentanecarboxylate
CID 575427
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545

Frequently Asked Questions

What is the IUPAC name of pentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate?
The IUPAC name of pentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate (CID 59049740) is pentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate.
What is the SMILES notation for pentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate?
The canonical SMILES for pentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate is CCCCCOC(=O)[C@@H]1CCCCN1CNn1ccc(C(OC)OC)n1.
What is the InChIKey of pentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate?
The InChIKey is KWYJQURPHXYBHY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H32N4O4/c1-4-5-8-13-26-17(23)16-9-6-7-11-21(16)14-19-22-12-10-15(20-22)18(24-2)25-3/h10,12,16,18-19H,4-9,11,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of pentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate?
pentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 2.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2S)-1-[[[3-(dimethoxymethyl)pyrazol-1-yl]amino]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 59049740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).