tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C17H28N2O4 — CID 11393171

IUPACtert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CC#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O4/c1-7-8-11-13-14(22-17(5,6)21-13)12(9-10-18)19(11)15(20)23-16(2,3)4/h11-14H,7-9H2,1-6H3/t11-,12+,13-,14+/m1/s1
InChIKeySMSSMRZRAJFLDH-RQJABVFESA-N
MW324.42 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 11393171) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID11393171
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nametert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CC#N)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O4/c1-7-8-11-13-14(22-17(5,6)21-13)12(9-10-18)19(11)15(20)23-16(2,3)4/h11-14H,7-9H2,1-6H3/t11-,12+,13-,14+/m1/s1
InChIKeySMSSMRZRAJFLDH-RQJABVFESA-N
XLogP3.21
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,4S,6S,6aS)-6-(cyanomethyl)-2,2-dimethyl-4-(propylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11222475
tert-butyl 6-(cyanomethyl)-2,2-dimethyl-4-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 21044366
tert-butyl (3aR,4R,6S,6aS)-6-(2-aminoethyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 24812999
tert-butyl 4-hydroxy-2,2-dimethyl-6-(nonylsulfanylmethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 71116033
tert-butyl (3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90158463
tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 56934619
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid
CID 175165703
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-1-cyano-2-(dimethylamino)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 45358733
tert-butyl (4S,5S)-5-(cyanomethyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11472003
tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate
CID 175343955
tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
CID 10923727
tert-butyl (2R,3S)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate
CID 101148746

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 11393171) is tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CCC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CC#N)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is SMSSMRZRAJFLDH-RQJABVFESA-N. The full InChI is InChI=1S/C17H28N2O4/c1-7-8-11-13-14(22-17(5,6)21-13)12(9-10-18)19(11)15(20)23-16(2,3)4/h11-14H,7-9H2,1-6H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4S,6R,6aR)-4-(cyanomethyl)-2,2-dimethyl-6-propyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 11393171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).