tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate

C22H32N2O5 — CID 38476608

IUPACtert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)C1
InChIInChI=1S/C22H32N2O5/c1-22(2,3)29-21(26)24-11-5-7-16(14-24)20(25)23-17-8-4-9-18(13-17)28-15-19-10-6-12-27-19/h4,8-9,13,16,19H,5-7,10-12,14-15H2,1-3H3,(H,23,25)/t16-,19-/m0/s1
InChIKeyHJMWVYSRAUBYPF-LPHOPBHVSA-N
MW404.51 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 38476608) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
PubChem CID38476608
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)C1
InChIInChI=1S/C22H32N2O5/c1-22(2,3)29-21(26)24-11-5-7-16(14-24)20(25)23-17-8-4-9-18(13-17)28-15-19-10-6-12-27-19/h4,8-9,13,16,19H,5-7,10-12,14-15H2,1-3H3,(H,23,25)/t16-,19-/m0/s1
InChIKeyHJMWVYSRAUBYPF-LPHOPBHVSA-N
XLogP3.83
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934
1-(cyclopropanecarbonyl)-N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]piperidine-4-carboxamide
CID 38474824
tert-butyl 3-[[3-[(4-phenylphenyl)methoxy]phenyl]carbamoyl]piperidine-1-carboxylate
CID 25223091
tert-butyl 3-[(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 51255258
1-[[3-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075805
N-[3-(azepane-1-carbonyl)phenyl]-2-[3-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54828466
(3S)-3-(methanesulfonamido)-N-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]piperidine-1-carboxamide
CID 52539738
tert-butyl (3R)-3-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 156743217
2-(ethylamino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54820938
2-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 119284095
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
1-benzyl-5-oxo-N-[3-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide
CID 46802994

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate (CID 38476608) is tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is HJMWVYSRAUBYPF-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-22(2,3)29-21(26)24-11-5-7-16(14-24)20(25)23-17-8-4-9-18(13-17)28-15-19-10-6-12-27-19/h4,8-9,13,16,19H,5-7,10-12,14-15H2,1-3H3,(H,23,25)/t16-,19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 38476608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).