tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate

C23H33NO5 — CID 122694530

IUPACtert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)C[C@H](c1cccc(OC2CCCN(C(=O)OC(C)(C)C)C2)c1)C1CC1
InChIInChI=1S/C23H33NO5/c1-23(2,3)29-22(26)24-12-6-9-19(15-24)28-18-8-5-7-17(13-18)20(16-10-11-16)14-21(25)27-4/h5,7-8,13,16,19-20H,6,9-12,14-15H2,1-4H3/t19?,20-/m0/s1
InChIKeyDJWMPQRVKCDCSA-ANYOKISRSA-N
MW403.52 g/mol
LogP4.52
Rot. Bonds6

About tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate

tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate (PubChem CID 122694530) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate
PubChem CID122694530
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Nametert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)C[C@H](c1cccc(OC2CCCN(C(=O)OC(C)(C)C)C2)c1)C1CC1
InChIInChI=1S/C23H33NO5/c1-23(2,3)29-22(26)24-12-6-9-19(15-24)28-18-8-5-7-17(13-18)20(16-10-11-16)14-21(25)27-4/h5,7-8,13,16,19-20H,6,9-12,14-15H2,1-4H3/t19?,20-/m0/s1
InChIKeyDJWMPQRVKCDCSA-ANYOKISRSA-N
XLogP4.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985
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CID 169354657
tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 170566656
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate
CID 99866452
tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
CID 124636293
tert-butyl 3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenoxy]piperidine-1-carboxylate
CID 168563358
tert-butyl 3-[3-(dimethylamino)phenoxy]pyrrolidine-1-carboxylate
CID 24902561
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
3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117440490

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate (CID 122694530) is tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate is COC(=O)C[C@H](c1cccc(OC2CCCN(C(=O)OC(C)(C)C)C2)c1)C1CC1.
What is the InChIKey of tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is DJWMPQRVKCDCSA-ANYOKISRSA-N. The full InChI is InChI=1S/C23H33NO5/c1-23(2,3)29-22(26)24-12-6-9-19(15-24)28-18-8-5-7-17(13-18)20(16-10-11-16)14-21(25)27-4/h5,7-8,13,16,19-20H,6,9-12,14-15H2,1-4H3/t19?,20-/m0/s1.
What are the key properties of tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(1S)-1-cyclopropyl-3-methoxy-3-oxopropyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 122694530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).