tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C20H30N4O7S — CID 86598906

IUPACtert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H](C[C@H]2OCC(=O)NS(C)(=O)=O)[C@H]1C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C20H30N4O7S/c1-20(2,3)31-19(27)24-14-8-12(9-15(14)30-11-16(25)22-32(4,28)29)17(24)18(26)23-7-5-6-13(23)10-21/h12-15,17H,5-9,11H2,1-4H3,(H,22,25)/t12-,13-,14+,15+,17-/m0/s1
InChIKeyMWVRADRSALRRNC-XGYYKPKNSA-N
MW470.55 g/mol
LogP0.36
Rot. Bonds5

About tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 86598906) has the molecular formula C20H30N4O7S and a molecular weight of 470.55 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID86598906
Molecular FormulaC20H30N4O7S
Molecular Weight470.55 g/mol
Exact Mass470.18
IUPAC Nametert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H](C[C@H]2OCC(=O)NS(C)(=O)=O)[C@H]1C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C20H30N4O7S/c1-20(2,3)31-19(27)24-14-8-12(9-15(14)30-11-16(25)22-32(4,28)29)17(24)18(26)23-7-5-6-13(23)10-21/h12-15,17H,5-9,11H2,1-4H3,(H,22,25)/t12-,13-,14+,15+,17-/m0/s1
InChIKeyMWVRADRSALRRNC-XGYYKPKNSA-N
XLogP0.36
TPSA146.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86598922
tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-(4-nitrophenoxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90794764
tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 86598887
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (5S)-2-cyano-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 171072769
2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid
CID 69134611
2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid;hydrochloride
CID 69134610
tert-butyl (2R)-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134993115
tert-butyl N-[2-[bis[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-methylpropyl]carbamate
CID 123964798
1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate
CID 124655941
tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 67507534
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 86598906) is tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H](C[C@H]2OCC(=O)NS(C)(=O)=O)[C@H]1C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MWVRADRSALRRNC-XGYYKPKNSA-N. The full InChI is InChI=1S/C20H30N4O7S/c1-20(2,3)31-19(27)24-14-8-12(9-15(14)30-11-16(25)22-32(4,28)29)17(24)18(26)23-7-5-6-13(23)10-21/h12-15,17H,5-9,11H2,1-4H3,(H,22,25)/t12-,13-,14+,15+,17-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-[2-(methanesulfonamido)-2-oxoethoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 86598906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).