tert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate

C16H26N2O5 — CID 142059508

IUPACtert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C([C@H](O)[C@H]2COC(C)(C)O2)CC[C@@H]1C#N
InChIInChI=1S/C16H26N2O5/c1-15(2,3)23-14(20)18-10(8-17)6-7-11(18)13(19)12-9-21-16(4,5)22-12/h10-13,19H,6-7,9H2,1-5H3/t10-,11?,12-,13+/m1/s1
InChIKeyAPXSPAZRVPSODR-ODWCKFRGSA-N
MW326.39 g/mol
LogP1.79
Rot. Bonds2

About tert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 142059508) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID142059508
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nametert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C([C@H](O)[C@H]2COC(C)(C)O2)CC[C@@H]1C#N
InChIInChI=1S/C16H26N2O5/c1-15(2,3)23-14(20)18-10(8-17)6-7-11(18)13(19)12-9-21-16(4,5)22-12/h10-13,19H,6-7,9H2,1-5H3/t10-,11?,12-,13+/m1/s1
InChIKeyAPXSPAZRVPSODR-ODWCKFRGSA-N
XLogP1.79
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11426953
tert-butyl (2S,3S,4R,5R)-2-(cyanomethyl)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 21631678
Tert-butyl 6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21044363
tert-butyl (3aS,4R,6S)-6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 58682813
tert-butyl (3aS,4R,6R)-6-(cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 91141985
tert-butyl (3aS,6S,6aS)-6-(cyanomethyl)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 10590183
tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(2S,3S)-2,3,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 10948008
tert-butyl (3aR,4R,6S,6aS)-6-(cyanomethyl)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11313392
tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(2R,3R)-2,3,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11782980
6-(Cyanomethyl)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
CID 23498065
tert-butyl (2R,3S,4R)-2-[(1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,4-dihydroxypyrrolidine-1-carboxylate
CID 46177822
tert-butyl (2S)-2-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pyrrolidine-1-carboxylate
CID 53494616

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate (CID 142059508) is tert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C([C@H](O)[C@H]2COC(C)(C)O2)CC[C@@H]1C#N.
What is the InChIKey of tert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is APXSPAZRVPSODR-ODWCKFRGSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-15(2,3)23-14(20)18-10(8-17)6-7-11(18)13(19)12-9-21-16(4,5)22-12/h10-13,19H,6-7,9H2,1-5H3/t10-,11?,12-,13+/m1/s1.
What are the key properties of tert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-cyano-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142059508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).