butyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate

C19H28ClFN2O3 — CID 69262349

IUPACbutyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC([C@@H](OCCN)c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C19H28ClFN2O3/c1-2-3-8-26-19(24)23-7-4-5-14(13-23)18(25-9-6-22)15-10-16(20)12-17(21)11-15/h10-12,14,18H,2-9,13,22H2,1H3/t14?,18-/m1/s1
InChIKeyCXTDNGUQRJIRSQ-XPKAQORNSA-N
MW386.90 g/mol
LogP4.14
Rot. Bonds8

About butyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate

butyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 69262349) has the molecular formula C19H28ClFN2O3 and a molecular weight of 386.90 g/mol. Its IUPAC name is butyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate
PubChem CID69262349
Molecular FormulaC19H28ClFN2O3
Molecular Weight386.90 g/mol
Exact Mass386.18
IUPAC Namebutyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC([C@@H](OCCN)c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C19H28ClFN2O3/c1-2-3-8-26-19(24)23-7-4-5-14(13-23)18(25-9-6-22)15-10-16(20)12-17(21)11-15/h10-12,14,18H,2-9,13,22H2,1H3/t14?,18-/m1/s1
InChIKeyCXTDNGUQRJIRSQ-XPKAQORNSA-N
XLogP4.14
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylic acid
CID 69266324
butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
CID 89497232
tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(cyanomethoxy)methyl]piperidine-1-carboxylate
CID 67365681
methyl N-[2-[(R)-[1-[[(2R)-2-amino-3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]-(3-chloro-5-fluorophenyl)methoxy]ethyl]carbamate
CID 24812373
2-[(3-chloro-5-fluorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68711199
3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid
CID 69262213
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(5-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 58011528
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 59382850
methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68954316
tert-butyl 3-[(R)-2-aminoethoxy-(2,3-difluorophenyl)methyl]piperidine-1-carboxylate
CID 68715328
butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
butyl 3-(methylamino)piperidine-1-carboxylate
CID 175723002

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of butyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate (CID 69262349) is butyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for butyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate is CCCCOC(=O)N1CCCC([C@@H](OCCN)c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of butyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is CXTDNGUQRJIRSQ-XPKAQORNSA-N. The full InChI is InChI=1S/C19H28ClFN2O3/c1-2-3-8-26-19(24)23-7-4-5-14(13-23)18(25-9-6-22)15-10-16(20)12-17(21)11-15/h10-12,14,18H,2-9,13,22H2,1H3/t14?,18-/m1/s1.
What are the key properties of butyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate?
butyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 386.90 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(R)-2-aminoethoxy-(3-chloro-5-fluorophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 69262349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).