benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate

C19H29NO5 — CID 26385033

IUPACbenzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate
SMILESCCOC(CO[C@H]1CCCN(C(=O)OCc2ccccc2)C1)OCC
InChIInChI=1S/C19H29NO5/c1-3-22-18(23-4-2)15-24-17-11-8-12-20(13-17)19(21)25-14-16-9-6-5-7-10-16/h5-7,9-10,17-18H,3-4,8,11-15H2,1-2H3/t17-/m0/s1
InChIKeyMXEYBNMIUNYEPC-KRWDZBQOSA-N
MW351.44 g/mol
LogP3.20
Rot. Bonds9

About benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate

benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate (PubChem CID 26385033) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate
PubChem CID26385033
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Namebenzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate
SMILESCCOC(CO[C@H]1CCCN(C(=O)OCc2ccccc2)C1)OCC
InChIInChI=1S/C19H29NO5/c1-3-22-18(23-4-2)15-24-17-11-8-12-20(13-17)19(21)25-14-16-9-6-5-7-10-16/h5-7,9-10,17-18H,3-4,8,11-15H2,1-2H3/t17-/m0/s1
InChIKeyMXEYBNMIUNYEPC-KRWDZBQOSA-N
XLogP3.20
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(2-methylpropanoyloxy)piperidine-1-carboxylate
CID 174760460
benzyl 3-aminooxypiperidine-1-carboxylate;hydrochloride
CID 19077314
benzyl (3R)-3-[(2R)-2-(bicyclo[2.2.2]octane-1-carbonylamino)-3-methoxy-3-oxopropoxy]piperidine-1-carboxylate
CID 174337106
benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
CID 175933691
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129379459
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate (CID 26385033) is benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate is CCOC(CO[C@H]1CCCN(C(=O)OCc2ccccc2)C1)OCC.
What is the InChIKey of benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate?
The InChIKey is MXEYBNMIUNYEPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29NO5/c1-3-22-18(23-4-2)15-24-17-11-8-12-20(13-17)19(21)25-14-16-9-6-5-7-10-16/h5-7,9-10,17-18H,3-4,8,11-15H2,1-2H3/t17-/m0/s1.
What are the key properties of benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate?
benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate has a molecular weight of 351.44 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(2,2-diethoxyethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 26385033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).