benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate

C17H21F2NO5 — CID 135016956

IUPACbenzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
SMILESCC1(C)OC[C@H]([C@@H]2N(C(=O)OCc3ccccc3)C[C@H](O)C2(F)F)O1
InChIInChI=1S/C17H21F2NO5/c1-16(2)24-10-12(25-16)14-17(18,19)13(21)8-20(14)15(22)23-9-11-6-4-3-5-7-11/h3-7,12-14,21H,8-10H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyAJVDYXXCVLTENP-RDBSUJKOSA-N
MW357.35 g/mol
LogP2.16
Rot. Bonds3

About benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate

benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 135016956) has the molecular formula C17H21F2NO5 and a molecular weight of 357.35 g/mol. Its IUPAC name is benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
PubChem CID135016956
Molecular FormulaC17H21F2NO5
Molecular Weight357.35 g/mol
Exact Mass357.14
IUPAC Namebenzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
SMILESCC1(C)OC[C@H]([C@@H]2N(C(=O)OCc3ccccc3)C[C@H](O)C2(F)F)O1
InChIInChI=1S/C17H21F2NO5/c1-16(2)24-10-12(25-16)14-17(18,19)13(21)8-20(14)15(22)23-9-11-6-4-3-5-7-11/h3-7,12-14,21H,8-10H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyAJVDYXXCVLTENP-RDBSUJKOSA-N
XLogP2.16
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11460924
5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate
CID 11259712
5-O-benzyl 6-O-methyl 2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 5255538
benzyl 3,3-dimethyl-2,4-dioxabicyclo[4.2.0]octane-7-carboxylate
CID 170055279
benzyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopyrrolidine-1-carboxylate;(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidin-2-one
CID 157263511
benzyl (4aR,6S,8aS)-2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 71514369
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
(1S,2S,3S,4R,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3-triol
CID 102309359
benzyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10015565
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236
benzyl (3aR,4R,6aS)-4-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11304394
benzyl (3aR,4R,6aS)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11245812

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate (CID 135016956) is benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate is CC1(C)OC[C@H]([C@@H]2N(C(=O)OCc3ccccc3)C[C@H](O)C2(F)F)O1.
What is the InChIKey of benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is AJVDYXXCVLTENP-RDBSUJKOSA-N. The full InChI is InChI=1S/C17H21F2NO5/c1-16(2)24-10-12(25-16)14-17(18,19)13(21)8-20(14)15(22)23-9-11-6-4-3-5-7-11/h3-7,12-14,21H,8-10H2,1-2H3/t12-,13+,14+/m1/s1.
What are the key properties of benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 357.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 135016956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).