tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate

C18H24ClNO5 — CID 170566656

IUPACtert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(O[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C18H24ClNO5/c1-18(2,3)25-17(22)20-9-5-6-13(11-20)24-12-7-8-14(15(19)10-12)16(21)23-4/h7-8,10,13H,5-6,9,11H2,1-4H3/t13-/m1/s1
InChIKeyTWGFWLFSJLEXRH-CYBMUJFWSA-N
MW369.85 g/mol
LogP3.90
Rot. Bonds3

About tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate

tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate (PubChem CID 170566656) has the molecular formula C18H24ClNO5 and a molecular weight of 369.85 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate
PubChem CID170566656
Molecular FormulaC18H24ClNO5
Molecular Weight369.85 g/mol
Exact Mass369.13
IUPAC Nametert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(O[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C18H24ClNO5/c1-18(2,3)25-17(22)20-9-5-6-13(11-20)24-12-7-8-14(15(19)10-12)16(21)23-4/h7-8,10,13H,5-6,9,11H2,1-4H3/t13-/m1/s1
InChIKeyTWGFWLFSJLEXRH-CYBMUJFWSA-N
XLogP3.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985
[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]-oxidoazanium
CID 142830467
tert-butyl 3-(4-bromo-3-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 170354313
tert-butyl 3-[3-(dimethylamino)phenoxy]piperidine-1-carboxylate
CID 24902463
tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
CID 99902919
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
dimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate
CID 168650206
tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
CID 57423002
tert-butyl 3-(3-isocyanatophenoxy)piperidine-1-carboxylate
CID 169354657

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate (CID 170566656) is tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate is COC(=O)c1ccc(O[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1Cl.
What is the InChIKey of tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate?
The InChIKey is TWGFWLFSJLEXRH-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24ClNO5/c1-18(2,3)25-17(22)20-9-5-6-13(11-20)24-12-7-8-14(15(19)10-12)16(21)23-4/h7-8,10,13H,5-6,9,11H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate?
tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 170566656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).