tert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate

C18H32N2O5 — CID 100667750

IUPACtert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCCOC1CC(O)(CNC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C18H32N2O5/c1-5-24-14-9-18(23,10-14)12-19-15(21)13-7-6-8-20(11-13)16(22)25-17(2,3)4/h13-14,23H,5-12H2,1-4H3,(H,19,21)/t13-,14?,18?/m0/s1
InChIKeyITAILEPRRPXGGD-VNSJNIRKSA-N
MW356.46 g/mol
LogP1.68
Rot. Bonds5

About tert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 100667750) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID100667750
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Nametert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCCOC1CC(O)(CNC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C18H32N2O5/c1-5-24-14-9-18(23,10-14)12-19-15(21)13-7-6-8-20(11-13)16(22)25-17(2,3)4/h13-14,23H,5-12H2,1-4H3,(H,19,21)/t13-,14?,18?/m0/s1
InChIKeyITAILEPRRPXGGD-VNSJNIRKSA-N
XLogP1.68
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(3-methylbutylcarbamoyl)piperidine-1-carboxylate
CID 43176192
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
tert-butyl (3S)-3-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]piperidine-1-carboxylate
CID 124750324
tert-butyl (3S)-3-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]piperidine-1-carboxylate
CID 51930968
tert-butyl 3-[(3-ethoxycyclobutyl)amino]piperidine-1-carboxylate
CID 103917519
tert-butyl 3-(2,3-dimethylbutan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 160697119
tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
tert-butyl 3-[3-(methylcarbamoyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 20614161
tert-butyl 3-pentanoylpiperidine-1-carboxylate
CID 82092945
tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 18116301
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate (CID 100667750) is tert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate is CCOC1CC(O)(CNC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is ITAILEPRRPXGGD-VNSJNIRKSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-5-24-14-9-18(23,10-14)12-19-15(21)13-7-6-8-20(11-13)16(22)25-17(2,3)4/h13-14,23H,5-12H2,1-4H3,(H,19,21)/t13-,14?,18?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 356.46 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3-ethoxy-1-hydroxycyclobutyl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 100667750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).