methyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate

C12H23NO5 — CID 112632787

IUPACmethyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCCOC(CN1CC(O)CC1C(=O)OC)OCC
InChIInChI=1S/C12H23NO5/c1-4-17-11(18-5-2)8-13-7-9(14)6-10(13)12(15)16-3/h9-11,14H,4-8H2,1-3H3
InChIKeyWIJVDHVEMQPSSV-UHFFFAOYSA-N
MW261.32 g/mol
LogP-0.01
Rot. Bonds7

About methyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate

methyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 112632787) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID112632787
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Namemethyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCCOC(CN1CC(O)CC1C(=O)OC)OCC
InChIInChI=1S/C12H23NO5/c1-4-17-11(18-5-2)8-13-7-9(14)6-10(13)12(15)16-3/h9-11,14H,4-8H2,1-3H3
InChIKeyWIJVDHVEMQPSSV-UHFFFAOYSA-N
XLogP-0.01
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-1-(2-hydroxypropyl)pyrrolidine-2-carboxylate
CID 112632729
methyl 1-decyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971596
methyl 4-hydroxy-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
CID 112632759
methyl 1-[2-(dipropylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971555
methyl (2S,4S)-1-(2-chloroprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylate
CID 71850543
methyl 4-hydroxy-1-(3-methoxy-3-oxopropyl)pyrrolidine-2-carboxylate
CID 112632826
methyl 4-hydroxy-1-(4-hydroxybutyl)pyrrolidine-2-carboxylate
CID 112632967
methyl 4-hydroxy-1-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 72693049
methyl 1-(2-cyclopropylethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 112632988
methyl 4-hydroxy-1-(3-methoxypropyl)pyrrolidine-2-carboxylate
CID 72691020
methyl 4-hydroxy-1-(3-hydroxy-3-methylbutyl)pyrrolidine-2-carboxylate
CID 112632679
methyl (4R)-4-hydroxy-1-[2-(2-methylpropylsulfanyl)ethyl]pyrrolidine-2-carboxylate
CID 102561828

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate (CID 112632787) is methyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate is CCOC(CN1CC(O)CC1C(=O)OC)OCC.
What is the InChIKey of methyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is WIJVDHVEMQPSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5/c1-4-17-11(18-5-2)8-13-7-9(14)6-10(13)12(15)16-3/h9-11,14H,4-8H2,1-3H3.
What are the key properties of methyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 261.32 g/mol, XLogP of -0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-diethoxyethyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 112632787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).