tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate

C26H35NO5 — CID 54279493

IUPACtert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCOCOc1cccc(CCc2ccccc2OC[C@@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H35NO5/c1-26(2,3)32-25(28)27-16-8-11-22(27)18-30-24-13-6-5-10-21(24)15-14-20-9-7-12-23(17-20)31-19-29-4/h5-7,9-10,12-13,17,22H,8,11,14-16,18-19H2,1-4H3/t22-/m0/s1
InChIKeyRPUGIDCRPYGDEJ-QFIPXVFZSA-N
MW441.57 g/mol
LogP5.23
Rot. Bonds9

About tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 54279493) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID54279493
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Nametert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCOCOc1cccc(CCc2ccccc2OC[C@@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H35NO5/c1-26(2,3)32-25(28)27-16-8-11-22(27)18-30-24-13-6-5-10-21(24)15-14-20-9-7-12-23(17-20)31-19-29-4/h5-7,9-10,12-13,17,22H,8,11,14-16,18-19H2,1-4H3/t22-/m0/s1
InChIKeyRPUGIDCRPYGDEJ-QFIPXVFZSA-N
XLogP5.23
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.23
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

tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 19423970
ethyl (2R)-2-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]pyrrolidine-1-carboxylate
CID 10524872
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
tert-butyl 2-[2-[2-[4-(4-methoxyphenyl)butyl]phenoxy]ethyl]piperidine-1-carboxylate
CID 139719883
tert-butyl (2R)-2-[(2-carbamoyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66961823
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
CID 69334242
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 54279493) is tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate is COCOc1cccc(CCc2ccccc2OC[C@@H]2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is RPUGIDCRPYGDEJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35NO5/c1-26(2,3)32-25(28)27-16-8-11-22(27)18-30-24-13-6-5-10-21(24)15-14-20-9-7-12-23(17-20)31-19-29-4/h5-7,9-10,12-13,17,22H,8,11,14-16,18-19H2,1-4H3/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[2-[3-(methoxymethoxy)phenyl]ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54279493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).